# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_riv1612_IPrGaClOTfNTMS2_cmpd_5
_database_code_depnum_ccdc_archive 'CCDC 1519740'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H54 Cl F3 Ga N3 O3 S Si2'
_chemical_formula_sum            'C34 H54 Cl F3 Ga N3 O3 S Si2'
_chemical_formula_weight         803.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1905(2)
_cell_length_b                   22.5860(4)
_cell_length_c                   16.2428(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.6950(12)
_cell_angle_gamma                90
_cell_volume                     4103.55(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      73.86

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.149
_exptl_absorpt_coefficient_mu    2.959
_shelx_estimated_absorpt_T_min   0.538
_shelx_estimated_absorpt_T_max   0.667
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5956
_exptl_absorpt_correction_T_max  0.7568
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26507
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.352
_diffrn_reflns_theta_max         74.076
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8220
_reflns_number_gt                6507
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXD (Schneider & Sheldrick, 2002)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+6.2812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8220
_refine_ls_number_parameters     475
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
GaA Ga 0.10186(4) 0.32412(2) 0.17158(3) 0.02998(13) Uani 0.92 1 d D . P A 1
GaB Ga 0.1876(4) 0.3224(2) 0.2075(3) 0.0312(10) Uiso 0.08 1 d D . P A 2
ClA Cl -0.05956(10) 0.32312(7) 0.09456(7) 0.0644(4) Uani 0.92 1 d D . P A 1
ClB Cl 0.336(4) 0.324(2) 0.297(3) 0.057(2) Uiso 0.08 1 d D U P A 2
S S 0.22520(9) 0.21667(4) 0.08624(6) 0.0423(2) Uani 1 1 d . . . . .
Si1A Si 0.35542(9) 0.37269(4) 0.20014(7) 0.0360(2) Uani 0.92 1 d D . P A 1
Si2A Si 0.21192(10) 0.42064(5) 0.05481(7) 0.0391(2) Uani 0.92 1 d D . P A 1
Si1B Si 0.3621(11) 0.4043(6) 0.1104(9) 0.057(2) Uiso 0.08 1 d D U P A 2
Si2B Si 0.0999(11) 0.3982(6) 0.0618(9) 0.057(2) Uiso 0.08 1 d D U P A 2
F1 F 0.1558(4) 0.14153(19) -0.0240(3) 0.1213(16) Uani 1 1 d . . . . .
F2 F 0.0944(6) 0.1233(2) 0.0962(4) 0.169(3) Uani 1 1 d . . . . .
F3 F 0.0161(4) 0.1919(3) 0.0237(4) 0.202(4) Uani 1 1 d . . . . .
O1 O 0.1638(2) 0.24335(10) 0.15665(15) 0.0414(6) Uani 1 1 d . . . . .
O2 O 0.2476(4) 0.25791(13) 0.0228(2) 0.0691(10) Uani 1 1 d . . . . .
O3 O 0.3215(4) 0.17930(16) 0.1112(2) 0.0818(12) Uani 1 1 d . . . . .
N1 N 0.0139(2) 0.36283(11) 0.34113(16) 0.0309(5) Uani 1 1 d . . . . .
N2 N -0.0094(3) 0.26919(11) 0.32298(16) 0.0314(6) Uani 1 1 d . . . . .
N3A N 0.2216(3) 0.37540(14) 0.1418(2) 0.0325(7) Uani 0.92 1 d D . P A 1
N3B N 0.2195(15) 0.3760(16) 0.126(2) 0.057(2) Uiso 0.08 1 d D U P A 2
C1 C 0.0359(3) 0.31817(13) 0.28717(19) 0.0287(6) Uani 1 1 d . . . . .
C2 C -0.0436(3) 0.34134(15) 0.4087(2) 0.0388(8) Uani 1 1 d . . . . .
H2 H -0.0683 0.3637 0.4547 0.047 Uiso 1 1 calc R U . . .
C3 C -0.0583(3) 0.28290(15) 0.3976(2) 0.0384(7) Uani 1 1 d . . . . .
H3 H -0.0953 0.2561 0.4340 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1140(6) 0.1675(3) 0.0415(4) 0.094(2) Uani 1 1 d . . . . .
C5A C 0.3402(12) 0.3242(9) 0.2940(10) 0.0508(16) Uani 0.92 1 d D . P A 1
H5A H 0.2741 0.3386 0.3267 0.061 Uiso 0.92 1 calc R U P A 1
H5B H 0.4146 0.3254 0.3273 0.061 Uiso 0.92 1 calc R U P A 1
H5C H 0.3240 0.2834 0.2765 0.061 Uiso 0.92 1 calc R U P A 1
C6A C 0.4816(4) 0.3377(2) 0.1450(3) 0.0545(11) Uani 0.92 1 d D . P A 1
H6A H 0.5050 0.3634 0.0996 0.065 Uiso 0.92 1 calc R U P A 1
H6B H 0.4560 0.2992 0.1230 0.065 Uiso 0.92 1 calc R U P A 1
H6C H 0.5498 0.3322 0.1834 0.065 Uiso 0.92 1 calc R U P A 1
C7A C 0.4028(4) 0.44929(17) 0.2313(4) 0.0540(12) Uani 0.92 1 d D . P A 1
H7A H 0.4282 0.4711 0.1827 0.065 Uiso 0.92 1 calc R U P A 1
H7B H 0.4695 0.4469 0.2716 0.065 Uiso 0.92 1 calc R U P A 1
H7C H 0.3355 0.4699 0.2558 0.065 Uiso 0.92 1 calc R U P A 1
C8A C 0.1184(8) 0.3909(2) -0.0316(3) 0.081(2) Uani 0.92 1 d D . P A 1
H8A H 0.1370 0.3490 -0.0396 0.097 Uiso 0.92 1 calc R U P A 1
H8B H 0.1349 0.4129 -0.0820 0.097 Uiso 0.92 1 calc R U P A 1
H8C H 0.0337 0.3952 -0.0190 0.097 Uiso 0.92 1 calc R U P A 1
C9A C 0.3613(6) 0.4313(4) 0.0069(5) 0.110(3) Uani 0.92 1 d D . P A 1
H9A H 0.4158 0.4514 0.0462 0.133 Uiso 0.92 1 calc R U P A 1
H9B H 0.3515 0.4555 -0.0429 0.133 Uiso 0.92 1 calc R U P A 1
H9C H 0.3946 0.3927 -0.0075 0.133 Uiso 0.92 1 calc R U P A 1
C10A C 0.1513(6) 0.49389(19) 0.0828(3) 0.0686(16) Uani 0.92 1 d D . P A 1
H10A H 0.0689 0.4893 0.1006 0.082 Uiso 0.92 1 calc R U P A 1
H10B H 0.1525 0.5202 0.0348 0.082 Uiso 0.92 1 calc R U P A 1
H10C H 0.2004 0.5110 0.1278 0.082 Uiso 0.92 1 calc R U P A 1
C5B C 0.436(4) 0.429(2) 0.211(2) 0.088(11) Uiso 0.08 1 d D U P A 2
H5D H 0.5156 0.4448 0.2004 0.106 Uiso 0.08 1 calc R U P A 2
H5E H 0.3872 0.4602 0.2357 0.106 Uiso 0.08 1 calc R U P A 2
H5F H 0.4427 0.3954 0.2486 0.106 Uiso 0.08 1 calc R U P A 2
C6B C 0.470(4) 0.3487(18) 0.071(3) 0.088(11) Uiso 0.08 1 d D U P A 2
H6D H 0.5475 0.3676 0.0635 0.106 Uiso 0.08 1 calc R U P A 2
H6E H 0.4783 0.3160 0.1100 0.106 Uiso 0.08 1 calc R U P A 2
H6F H 0.4395 0.3334 0.0175 0.106 Uiso 0.08 1 calc R U P A 2
C7B C 0.354(3) 0.4678(17) 0.036(3) 0.088(11) Uiso 0.08 1 d D U P A 2
H7D H 0.4346 0.4833 0.0277 0.106 Uiso 0.08 1 calc R U P A 2
H7E H 0.3197 0.4541 -0.0169 0.106 Uiso 0.08 1 calc R U P A 2
H7F H 0.3036 0.4992 0.0580 0.106 Uiso 0.08 1 calc R U P A 2
C8B C -0.0440(18) 0.361(2) 0.083(3) 0.088(11) Uiso 0.08 1 d D U P A 2
H8D H -0.1064 0.3761 0.0448 0.106 Uiso 0.08 1 calc R U P A 2
H8E H -0.0354 0.3184 0.0761 0.106 Uiso 0.08 1 calc R U P A 2
H8F H -0.0663 0.3698 0.1398 0.106 Uiso 0.08 1 calc R U P A 2
C9B C 0.123(5) 0.380(3) -0.0491(13) 0.088(11) Uiso 0.08 1 d D U P A 2
H9D H 0.0539 0.3930 -0.0825 0.106 Uiso 0.08 1 calc R U P A 2
H9E H 0.1953 0.3996 -0.0677 0.106 Uiso 0.08 1 calc R U P A 2
H9F H 0.1325 0.3368 -0.0550 0.106 Uiso 0.08 1 calc R U P A 2
C10B C 0.077(5) 0.4791(9) 0.072(4) 0.088(11) Uiso 0.08 1 d D U P A 2
H10D H 0.0098 0.4914 0.0357 0.106 Uiso 0.08 1 calc R U P A 2
H10E H 0.0598 0.4888 0.1289 0.106 Uiso 0.08 1 calc R U P A 2
H10F H 0.1497 0.4999 0.0557 0.106 Uiso 0.08 1 calc R U P A 2
C11 C 0.0348(3) 0.42609(13) 0.3293(2) 0.0334(7) Uani 1 1 d . . . . .
C12 C -0.0462(3) 0.45683(14) 0.2772(2) 0.0379(7) Uani 1 1 d . . . . .
C13 C -0.0244(4) 0.51725(15) 0.2670(2) 0.0452(9) Uani 1 1 d . . . . .
H13 H -0.0757 0.5398 0.2315 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0700(4) 0.54469(16) 0.3074(3) 0.0494(9) Uani 1 1 d . . . . .
H14 H 0.0853 0.5853 0.2970 0.059 Uiso 1 1 calc R U . . .
C15 C 0.1423(4) 0.51451(17) 0.3622(3) 0.0483(9) Uani 1 1 d . . . . .
H15 H 0.2047 0.5349 0.3911 0.058 Uiso 1 1 calc R U . . .
C16 C 0.1257(4) 0.45360(15) 0.3764(2) 0.0415(8) Uani 1 1 d . . . . .
C17 C -0.1596(4) 0.42855(16) 0.2422(3) 0.0463(9) Uani 1 1 d . . . . .
H17 H -0.1430 0.3857 0.2322 0.056 Uiso 1 1 calc R U . . .
C18 C -0.2060(5) 0.4556(2) 0.1623(3) 0.0710(15) Uani 1 1 d . . . . .
H18A H -0.2790 0.4350 0.1438 0.085 Uiso 1 1 calc R U . . .
H18B H -0.2236 0.4976 0.1709 0.085 Uiso 1 1 calc R U . . .
H18C H -0.1453 0.4516 0.1203 0.085 Uiso 1 1 calc R U . . .
C19 C -0.2586(4) 0.4329(2) 0.3065(4) 0.0695(13) Uani 1 1 d . . . . .
H19A H -0.2297 0.4155 0.3587 0.083 Uiso 1 1 calc R U . . .
H19B H -0.2791 0.4746 0.3151 0.083 Uiso 1 1 calc R U . . .
H19C H -0.3296 0.4113 0.2864 0.083 Uiso 1 1 calc R U . . .
C20 C 0.1936(4) 0.42349(18) 0.4470(3) 0.0522(10) Uani 1 1 d . . . . .
H20 H 0.1861 0.3797 0.4397 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3269(5) 0.4392(2) 0.4530(4) 0.0747(15) Uani 1 1 d . . . . .
H21A H 0.3647 0.4182 0.4997 0.090 Uiso 1 1 calc R U . . .
H21B H 0.3653 0.4274 0.4021 0.090 Uiso 1 1 calc R U . . .
H21C H 0.3360 0.4820 0.4610 0.090 Uiso 1 1 calc R U . . .
C22 C 0.1344(5) 0.4409(2) 0.5285(3) 0.0667(13) Uani 1 1 d . . . . .
H22A H 0.1772 0.4218 0.5749 0.080 Uiso 1 1 calc R U . . .
H22B H 0.1376 0.4839 0.5354 0.080 Uiso 1 1 calc R U . . .
H22C H 0.0508 0.4278 0.5269 0.080 Uiso 1 1 calc R U . . .
C31 C -0.0149(3) 0.20850(13) 0.2922(2) 0.0342(7) Uani 1 1 d . . . . .
C32 C -0.1189(3) 0.18982(14) 0.2510(2) 0.0397(8) Uani 1 1 d . . . . .
C33 C -0.1267(4) 0.12992(17) 0.2309(3) 0.0562(11) Uani 1 1 d . . . . .
H33 H -0.1964 0.1154 0.2028 0.067 Uiso 1 1 calc R U . . .
C34 C -0.0347(5) 0.09151(17) 0.2513(3) 0.0668(14) Uani 1 1 d . . . . .
H34 H -0.0416 0.0509 0.2367 0.080 Uiso 1 1 calc R U . . .
C35 C 0.0668(4) 0.11127(16) 0.2924(3) 0.0531(10) Uani 1 1 d . . . . .
H35 H 0.1294 0.0841 0.3052 0.064 Uiso 1 1 calc R U . . .
C36 C 0.0794(3) 0.17024(14) 0.3158(2) 0.0360(7) Uani 1 1 d . . . . .
C37 C -0.2250(4) 0.23033(16) 0.2302(2) 0.0446(8) Uani 1 1 d . . . . .
H37 H -0.1960 0.2722 0.2320 0.054 Uiso 1 1 calc R U . . .
C38 C -0.2765(4) 0.2181(2) 0.1435(3) 0.0593(11) Uani 1 1 d . . . . .
H38A H -0.2133 0.2227 0.1034 0.071 Uiso 1 1 calc R U . . .
H38B H -0.3080 0.1777 0.1408 0.071 Uiso 1 1 calc R U . . .
H38C H -0.3410 0.2463 0.1307 0.071 Uiso 1 1 calc R U . . .
C39 C -0.3212(4) 0.2236(2) 0.2937(3) 0.0661(13) Uani 1 1 d . . . . .
H39A H -0.3884 0.2498 0.2794 0.079 Uiso 1 1 calc R U . . .
H39B H -0.3490 0.1825 0.2944 0.079 Uiso 1 1 calc R U . . .
H39C H -0.2881 0.2342 0.3483 0.079 Uiso 1 1 calc R U . . .
C40 C 0.1862(3) 0.18989(15) 0.3680(2) 0.0409(8) Uani 1 1 d . . . . .
H40 H 0.1903 0.2341 0.3659 0.049 Uiso 1 1 calc R U . . .
C41 C 0.3046(4) 0.16546(17) 0.3386(3) 0.0512(10) Uani 1 1 d . . . . .
H41A H 0.3700 0.1797 0.3748 0.061 Uiso 1 1 calc R U . . .
H41B H 0.3025 0.1221 0.3400 0.061 Uiso 1 1 calc R U . . .
H41C H 0.3173 0.1788 0.2822 0.061 Uiso 1 1 calc R U . . .
C42 C 0.1678(4) 0.1716(2) 0.4575(3) 0.0620(12) Uani 1 1 d . . . . .
H42A H 0.2368 0.1842 0.4916 0.074 Uiso 1 1 calc R U . . .
H42B H 0.0952 0.1904 0.4774 0.074 Uiso 1 1 calc R U . . .
H42C H 0.1596 0.1285 0.4606 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
GaA N3A 1.846(3) . ?
GaA O1 1.969(2) . ?
GaA C1 2.042(3) . ?
GaA ClA 2.1668(11) . ?
GaB N3B 1.840(9) . ?
GaB O1 1.982(5) . ?
GaB C1 2.167(6) . ?
GaB ClB 2.171(10) . ?
S O2 1.416(3) . ?
S O3 1.419(3) . ?
S O1 1.480(2) . ?
S C4 1.805(6) . ?
F1 C4 1.313(6) . ?
F2 C4 1.360(9) . ?
F3 C4 1.252(9) . ?
N1 C1 1.363(4) . ?
N1 C2 1.377(4) . ?
N1 C11 1.462(4) . ?
N2 C1 1.355(4) . ?
N2 C3 1.379(4) . ?
N2 C31 1.460(4) . ?
C2 C3 1.342(5) . ?
Si1A N3A 1.749(3) . ?
Si1A C6A 1.869(4) . ?
Si1A C7A 1.875(4) . ?
Si1A C5A 1.889(18) . ?
Si2A N3A 1.745(3) . ?
Si2A C10A 1.850(5) . ?
Si2A C8A 1.852(6) . ?
Si2A C9A 1.880(6) . ?
Si1B N3B 1.743(9) . ?
Si1B C6B 1.867(10) . ?
Si1B C7B 1.877(10) . ?
Si1B C5B 1.89(2) . ?
Si2B N3B 1.744(9) . ?
Si2B C10B 1.851(10) . ?
Si2B C8B 1.855(10) . ?
Si2B C9B 1.876(11) . ?
C11 C16 1.400(5) . ?
C11 C12 1.405(5) . ?
C12 C13 1.397(5) . ?
C12 C17 1.516(5) . ?
C13 C14 1.375(6) . ?
C14 C15 1.367(6) . ?
C15 C16 1.408(5) . ?
C16 C20 1.518(5) . ?
C17 C18 1.513(6) . ?
C17 C19 1.547(7) . ?
C20 C21 1.533(7) . ?
C20 C22 1.548(7) . ?
C31 C32 1.390(5) . ?
C31 C36 1.409(5) . ?
C32 C33 1.394(5) . ?
C32 C37 1.529(5) . ?
C33 C34 1.379(6) . ?
C34 C35 1.375(6) . ?
C35 C36 1.391(5) . ?
C36 C40 1.511(5) . ?
C37 C39 1.521(6) . ?
C37 C38 1.531(6) . ?
C40 C41 1.525(5) . ?
C40 C42 1.530(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3A GaA O1 106.75(13) . . ?
N3A GaA C1 124.52(14) . . ?
O1 GaA C1 100.96(11) . . ?
N3A GaA ClA 117.04(10) . . ?
O1 GaA ClA 102.10(9) . . ?
C1 GaA ClA 102.26(9) . . ?
N3B GaB O1 108.6(15) . . ?
N3B GaB C1 129.2(11) . . ?
O1 GaB C1 96.4(2) . . ?
N3B GaB ClB 108.1(17) . . ?
O1 GaB ClB 112.5(15) . . ?
C1 GaB ClB 101.6(17) . . ?
O2 S O3 116.7(2) . . ?
O2 S O1 112.99(16) . . ?
O3 S O1 112.8(2) . . ?
O2 S C4 104.3(3) . . ?
O3 S C4 105.0(3) . . ?
O1 S C4 103.4(2) . . ?
S O1 GaA 130.20(16) . . ?
S O1 GaB 129.0(2) . . ?
C1 N1 C2 110.4(3) . . ?
C1 N1 C11 127.3(3) . . ?
C2 N1 C11 122.0(3) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C31 129.2(3) . . ?
C3 N2 C31 119.9(3) . . ?
N2 C1 N1 104.5(3) . . ?
N2 C1 GaA 126.8(2) . . ?
N1 C1 GaA 128.3(2) . . ?
N2 C1 GaB 127.0(2) . . ?
N1 C1 GaB 120.7(3) . . ?
C3 C2 N1 107.3(3) . . ?
C2 C3 N2 106.8(3) . . ?
F3 C4 F1 109.9(7) . . ?
F3 C4 F2 108.4(7) . . ?
F1 C4 F2 105.7(6) . . ?
F3 C4 S 114.2(5) . . ?
F1 C4 S 110.1(4) . . ?
F2 C4 S 108.1(6) . . ?
N3A Si1A C6A 113.7(2) . . ?
N3A Si1A C7A 110.16(19) . . ?
C6A Si1A C7A 107.9(2) . . ?
N3A Si1A C5A 111.1(3) . . ?
C6A Si1A C5A 103.3(6) . . ?
C7A Si1A C5A 110.4(6) . . ?
N3A Si2A C10A 109.8(2) . . ?
N3A Si2A C8A 115.0(2) . . ?
C10A Si2A C8A 107.9(3) . . ?
N3A Si2A C9A 112.1(2) . . ?
C10A Si2A C9A 108.9(4) . . ?
C8A Si2A C9A 102.8(4) . . ?
Si2A N3A Si1A 119.39(17) . . ?
Si2A N3A GaA 123.44(18) . . ?
Si1A N3A GaA 116.93(16) . . ?
N3B Si1B C6B 113.9(7) . . ?
N3B Si1B C7B 110.2(7) . . ?
C6B Si1B C7B 108.0(7) . . ?
N3B Si1B C5B 111.3(7) . . ?
C6B Si1B C5B 103.3(8) . . ?
C7B Si1B C5B 109.9(9) . . ?
N3B Si2B C10B 109.7(7) . . ?
N3B Si2B C8B 114.5(7) . . ?
C10B Si2B C8B 107.8(7) . . ?
N3B Si2B C9B 112.4(7) . . ?
C10B Si2B C9B 109.1(8) . . ?
C8B Si2B C9B 103.0(7) . . ?
Si1B N3B Si2B 119.9(7) . . ?
Si1B N3B GaB 122.8(9) . . ?
Si2B N3B GaB 117.2(8) . . ?
C16 C11 C12 123.7(3) . . ?
C16 C11 N1 118.6(3) . . ?
C12 C11 N1 117.4(3) . . ?
C13 C12 C11 116.2(3) . . ?
C13 C12 C17 121.0(3) . . ?
C11 C12 C17 122.4(3) . . ?
C14 C13 C12 121.2(4) . . ?
C15 C14 C13 121.2(3) . . ?
C14 C15 C16 121.0(4) . . ?
C11 C16 C15 116.2(3) . . ?
C11 C16 C20 123.6(3) . . ?
C15 C16 C20 119.7(3) . . ?
C18 C17 C12 114.4(3) . . ?
C18 C17 C19 108.6(4) . . ?
C12 C17 C19 109.2(4) . . ?
C16 C20 C21 114.1(4) . . ?
C16 C20 C22 108.3(3) . . ?
C21 C20 C22 109.1(4) . . ?
C32 C31 C36 123.7(3) . . ?
C32 C31 N2 118.4(3) . . ?
C36 C31 N2 117.3(3) . . ?
C31 C32 C33 117.0(3) . . ?
C31 C32 C37 123.9(3) . . ?
C33 C32 C37 119.0(3) . . ?
C34 C33 C32 120.8(4) . . ?
C35 C34 C33 120.8(4) . . ?
C34 C35 C36 121.3(4) . . ?
C35 C36 C31 116.3(3) . . ?
C35 C36 C40 120.5(3) . . ?
C31 C36 C40 123.1(3) . . ?
C39 C37 C32 110.5(3) . . ?
C39 C37 C38 110.6(4) . . ?
C32 C37 C38 111.4(3) . . ?
C36 C40 C41 113.4(3) . . ?
C36 C40 C42 109.1(3) . . ?
C41 C40 C42 110.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S O1 GaA 4.1(3) . . . . ?
O3 S O1 GaA 139.2(3) . . . . ?
C4 S O1 GaA -108.0(4) . . . . ?
O2 S O1 GaB -38.6(4) . . . . ?
O3 S O1 GaB 96.5(3) . . . . ?
C4 S O1 GaB -150.7(4) . . . . ?
N3A GaA O1 S -47.9(3) . . . . ?
C1 GaA O1 S -179.3(2) . . . . ?
ClA GaA O1 S 75.5(2) . . . . ?
N3B GaB O1 S 36.2(7) . . . . ?
C1 GaB O1 S 171.3(2) . . . . ?
ClB GaB O1 S -83.4(18) . . . . ?
C3 N2 C1 N1 -0.1(4) . . . . ?
C31 N2 C1 N1 177.9(3) . . . . ?
C3 N2 C1 GaA -173.0(2) . . . . ?
C31 N2 C1 GaA 5.1(5) . . . . ?
C3 N2 C1 GaB 148.8(3) . . . . ?
C31 N2 C1 GaB -33.2(5) . . . . ?
C2 N1 C1 N2 0.1(4) . . . . ?
C11 N1 C1 N2 -174.0(3) . . . . ?
C2 N1 C1 GaA 172.8(2) . . . . ?
C11 N1 C1 GaA -1.3(5) . . . . ?
C2 N1 C1 GaB -151.2(3) . . . . ?
C11 N1 C1 GaB 34.7(4) . . . . ?
N3A GaA C1 N2 -149.5(3) . . . . ?
O1 GaA C1 N2 -30.2(3) . . . . ?
ClA GaA C1 N2 74.9(3) . . . . ?
N3A GaA C1 N1 39.3(3) . . . . ?
O1 GaA C1 N1 158.6(3) . . . . ?
ClA GaA C1 N1 -96.3(3) . . . . ?
N3B GaB C1 N2 152.7(16) . . . . ?
O1 GaB C1 N2 32.3(4) . . . . ?
ClB GaB C1 N2 -82.2(15) . . . . ?
N3B GaB C1 N1 -62.9(16) . . . . ?
O1 GaB C1 N1 176.8(3) . . . . ?
ClB GaB C1 N1 62.2(15) . . . . ?
C1 N1 C2 C3 -0.1(4) . . . . ?
C11 N1 C2 C3 174.4(3) . . . . ?
N1 C2 C3 N2 0.0(4) . . . . ?
C1 N2 C3 C2 0.1(4) . . . . ?
C31 N2 C3 C2 -178.1(3) . . . . ?
O2 S C4 F3 -64.2(7) . . . . ?
O3 S C4 F3 172.6(6) . . . . ?
O1 S C4 F3 54.1(7) . . . . ?
O2 S C4 F1 60.0(7) . . . . ?
O3 S C4 F1 -63.2(7) . . . . ?
O1 S C4 F1 178.4(5) . . . . ?
O2 S C4 F2 175.0(4) . . . . ?
O3 S C4 F2 51.8(5) . . . . ?
O1 S C4 F2 -66.7(5) . . . . ?
C10A Si2A N3A Si1A -93.2(3) . . . . ?
C8A Si2A N3A Si1A 144.9(3) . . . . ?
C9A Si2A N3A Si1A 27.9(4) . . . . ?
C10A Si2A N3A GaA 92.6(3) . . . . ?
C8A Si2A N3A GaA -29.3(4) . . . . ?
C9A Si2A N3A GaA -146.2(4) . . . . ?
C6A Si1A N3A Si2A -67.2(3) . . . . ?
C7A Si1A N3A Si2A 54.0(3) . . . . ?
C5A Si1A N3A Si2A 176.8(7) . . . . ?
C6A Si1A N3A GaA 107.3(2) . . . . ?
C7A Si1A N3A GaA -131.4(2) . . . . ?
C5A Si1A N3A GaA -8.7(7) . . . . ?
O1 GaA N3A Si2A 111.9(2) . . . . ?
C1 GaA N3A Si2A -131.5(2) . . . . ?
ClA GaA N3A Si2A -1.7(3) . . . . ?
O1 GaA N3A Si1A -62.4(2) . . . . ?
C1 GaA N3A Si1A 54.2(3) . . . . ?
ClA GaA N3A Si1A -175.98(14) . . . . ?
C6B Si1B N3B Si2B -110(3) . . . . ?
C7B Si1B N3B Si2B 11(3) . . . . ?
C5B Si1B N3B Si2B 133(3) . . . . ?
C6B Si1B N3B GaB 69(3) . . . . ?
C7B Si1B N3B GaB -169(3) . . . . ?
C5B Si1B N3B GaB -47(3) . . . . ?
C10B Si2B N3B Si1B -62(3) . . . . ?
C8B Si2B N3B Si1B 177(3) . . . . ?
C9B Si2B N3B Si1B 60(3) . . . . ?
C10B Si2B N3B GaB 119(3) . . . . ?
C8B Si2B N3B GaB -3(3) . . . . ?
C9B Si2B N3B GaB -120(3) . . . . ?
O1 GaB N3B Si1B -105(3) . . . . ?
C1 GaB N3B Si1B 139.5(19) . . . . ?
ClB GaB N3B Si1B 17(4) . . . . ?
O1 GaB N3B Si2B 74(3) . . . . ?
C1 GaB N3B Si2B -41(3) . . . . ?
ClB GaB N3B Si2B -163(3) . . . . ?
C1 N1 C11 C16 -110.8(4) . . . . ?
C2 N1 C11 C16 75.7(4) . . . . ?
C1 N1 C11 C12 75.7(4) . . . . ?
C2 N1 C11 C12 -97.8(4) . . . . ?
C16 C11 C12 C13 6.8(5) . . . . ?
N1 C11 C12 C13 179.9(3) . . . . ?
C16 C11 C12 C17 -165.8(4) . . . . ?
N1 C11 C12 C17 7.3(5) . . . . ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C17 C12 C13 C14 171.4(4) . . . . ?
C12 C13 C14 C15 -3.4(6) . . . . ?
C13 C14 C15 C16 2.8(7) . . . . ?
C12 C11 C16 C15 -7.3(6) . . . . ?
N1 C11 C16 C15 179.7(3) . . . . ?
C12 C11 C16 C20 164.9(4) . . . . ?
N1 C11 C16 C20 -8.1(5) . . . . ?
C14 C15 C16 C11 2.3(6) . . . . ?
C14 C15 C16 C20 -170.2(4) . . . . ?
C13 C12 C17 C18 33.4(6) . . . . ?
C11 C12 C17 C18 -154.4(4) . . . . ?
C13 C12 C17 C19 -88.6(4) . . . . ?
C11 C12 C17 C19 83.6(4) . . . . ?
C11 C16 C20 C21 142.1(4) . . . . ?
C15 C16 C20 C21 -45.9(5) . . . . ?
C11 C16 C20 C22 -96.1(4) . . . . ?
C15 C16 C20 C22 75.9(5) . . . . ?
C1 N2 C31 C32 -95.0(4) . . . . ?
C3 N2 C31 C32 82.9(4) . . . . ?
C1 N2 C31 C36 93.3(4) . . . . ?
C3 N2 C31 C36 -88.8(4) . . . . ?
C36 C31 C32 C33 -1.6(6) . . . . ?
N2 C31 C32 C33 -172.7(4) . . . . ?
C36 C31 C32 C37 175.9(3) . . . . ?
N2 C31 C32 C37 4.8(5) . . . . ?
C31 C32 C33 C34 -0.1(7) . . . . ?
C37 C32 C33 C34 -177.7(5) . . . . ?
C32 C33 C34 C35 0.4(8) . . . . ?
C33 C34 C35 C36 0.9(8) . . . . ?
C34 C35 C36 C31 -2.4(7) . . . . ?
C34 C35 C36 C40 174.1(5) . . . . ?
C32 C31 C36 C35 2.8(6) . . . . ?
N2 C31 C36 C35 174.0(3) . . . . ?
C32 C31 C36 C40 -173.6(3) . . . . ?
N2 C31 C36 C40 -2.4(5) . . . . ?
C31 C32 C37 C39 -97.9(5) . . . . ?
C33 C32 C37 C39 79.5(5) . . . . ?
C31 C32 C37 C38 138.7(4) . . . . ?
C33 C32 C37 C38 -43.8(5) . . . . ?
C35 C36 C40 C41 45.8(5) . . . . ?
C31 C36 C40 C41 -137.9(4) . . . . ?
C35 C36 C40 C42 -77.2(5) . . . . ?
C31 C36 C40 C42 99.0(4) . . . . ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.077

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_riv16g0_IMesGaH2NTMS2_cmpd_3
_database_code_depnum_ccdc_archive 'CCDC 1519738'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H43.85 Cl0.15 Ga N3 Si2'
_chemical_formula_sum            'C27 H43.85 Cl0.15 Ga N3 Si2'
_chemical_formula_weight         541.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3467(2)
_cell_length_b                   9.9910(2)
_cell_length_c                   18.9915(4)
_cell_angle_alpha                81.5099(8)
_cell_angle_beta                 79.0123(7)
_cell_angle_gamma                62.4631(8)
_cell_volume                     1540.13(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9191
_cell_measurement_theta_min      5.58
_cell_measurement_theta_max      73.83

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             577
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    2.213
_shelx_estimated_absorpt_T_min   0.493
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3806
_exptl_absorpt_correction_T_max  0.5707
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11040
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.375
_diffrn_reflns_theta_max         73.902
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             5997
_reflns_number_gt                5883
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+0.7628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5997
_refine_ls_number_parameters     321
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga 0.48666(3) 0.46870(2) 0.29988(2) 0.03155(7) Uani 1 1 d D . . . .
H1GA H 0.623(3) 0.494(3) 0.3162(13) 0.056(7) Uiso 1 1 d D . . . .
H2GA H 0.328(2) 0.530(3) 0.3505(13) 0.037(7) Uiso 0.85 1 d D . P A 1
Cl Cl 0.2843(3) 0.5833(3) 0.37272(13) 0.0332(5) Uani 0.15 1 d . . P B 2
Si1 Si 0.51224(5) 0.68530(5) 0.17449(2) 0.03211(11) Uani 1 1 d . . . . .
Si2 Si 0.27939(5) 0.55292(5) 0.17508(2) 0.02909(10) Uani 1 1 d . . . . .
N1 N 0.68615(15) 0.12764(15) 0.26552(7) 0.0277(3) Uani 1 1 d . . . . .
N2 N 0.53765(16) 0.15503(15) 0.36828(7) 0.0277(3) Uani 1 1 d . . . . .
N3 N 0.44315(15) 0.55126(15) 0.20390(7) 0.0276(3) Uani 1 1 d . . . . .
C1 C 0.57652(17) 0.23519(17) 0.31001(8) 0.0251(3) Uani 1 1 d . . . . .
C2 C 0.7132(2) -0.01539(19) 0.29518(10) 0.0368(4) Uani 1 1 d . . . . .
H2 H 0.7840 -0.1083 0.2740 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6203(2) 0.00192(19) 0.35966(9) 0.0364(4) Uani 1 1 d . . . . .
H3 H 0.6130 -0.0763 0.3929 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7391(2) 0.6011(3) 0.16295(14) 0.0592(6) Uani 1 1 d . . . . .
H4A H 0.7736 0.6807 0.1462 0.071 Uiso 1 1 calc R U . . .
H4B H 0.7775 0.5537 0.2091 0.071 Uiso 1 1 calc R U . . .
H4C H 0.7854 0.5245 0.1275 0.071 Uiso 1 1 calc R U . . .
C5 C 0.4254(3) 0.8371(2) 0.23983(12) 0.0529(5) Uani 1 1 d . . . . .
H5A H 0.4656 0.9125 0.2225 0.063 Uiso 1 1 calc R U . . .
H5B H 0.3062 0.8859 0.2442 0.063 Uiso 1 1 calc R U . . .
H5C H 0.4591 0.7919 0.2870 0.063 Uiso 1 1 calc R U . . .
C6 C 0.4525(3) 0.7832(3) 0.08517(11) 0.0494(5) Uani 1 1 d . . . . .
H6A H 0.4951 0.8578 0.0714 0.059 Uiso 1 1 calc R U . . .
H6B H 0.4976 0.7085 0.0489 0.059 Uiso 1 1 calc R U . . .
H6C H 0.3334 0.8345 0.0885 0.059 Uiso 1 1 calc R U . . .
C7 C 0.2195(2) 0.4093(2) 0.22903(10) 0.0400(4) Uani 1 1 d . . . . .
H7A H 0.1258 0.4127 0.2114 0.048 Uiso 1 1 calc R U . . .
H7B H 0.3111 0.3081 0.2241 0.048 Uiso 1 1 calc R U . . .
H7C H 0.1902 0.4319 0.2798 0.048 Uiso 1 1 calc R U . . .
C8 C 0.0928(2) 0.7392(2) 0.18705(12) 0.0470(5) Uani 1 1 d . . . . .
H8A H 0.0023 0.7353 0.1700 0.056 Uiso 1 1 calc R U . . .
H8B H 0.0636 0.7594 0.2381 0.056 Uiso 1 1 calc R U . . .
H8C H 0.1151 0.8200 0.1593 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3205(3) 0.5081(2) 0.07872(10) 0.0470(4) Uani 1 1 d . . . . .
H9A H 0.2232 0.5106 0.0652 0.056 Uiso 1 1 calc R U . . .
H9B H 0.3480 0.5832 0.0481 0.056 Uiso 1 1 calc R U . . .
H9C H 0.4117 0.4071 0.0726 0.056 Uiso 1 1 calc R U . . .
C11 C 0.78365(18) 0.15153(18) 0.20020(8) 0.0286(3) Uani 1 1 d . . . . .
C12 C 0.75124(19) 0.13824(18) 0.13379(9) 0.0304(3) Uani 1 1 d . . . . .
C13 C 0.8524(2) 0.1568(2) 0.07260(9) 0.0353(4) Uani 1 1 d . . . . .
H13 H 0.8314 0.1502 0.0265 0.042 Uiso 1 1 calc R U . . .
C14 C 0.9823(2) 0.1846(2) 0.07729(10) 0.0391(4) Uani 1 1 d . . . . .
C15 C 1.0138(2) 0.1910(2) 0.14470(10) 0.0397(4) Uani 1 1 d . . . . .
H15 H 1.1045 0.2073 0.1483 0.048 Uiso 1 1 calc R U . . .
C16 C 0.9164(2) 0.1743(2) 0.20745(9) 0.0348(4) Uani 1 1 d . . . . .
C17 C 0.6176(2) 0.0992(2) 0.12671(10) 0.0389(4) Uani 1 1 d . . . . .
H17A H 0.5935 0.1238 0.0771 0.047 Uiso 1 1 calc R U . . .
H17B H 0.5195 0.1575 0.1594 0.047 Uiso 1 1 calc R U . . .
H17C H 0.6526 -0.0091 0.1390 0.047 Uiso 1 1 calc R U . . .
C18 C 1.0875(3) 0.2077(3) 0.01037(12) 0.0549(5) Uani 1 1 d . . . . .
H18A H 1.0695 0.1711 -0.0307 0.066 Uiso 1 1 calc R U . . .
H18B H 1.2024 0.1513 0.0172 0.066 Uiso 1 1 calc R U . . .
H18C H 1.0588 0.3156 0.0011 0.066 Uiso 1 1 calc R U . . .
C19 C 0.9578(2) 0.1770(3) 0.27984(10) 0.0473(5) Uani 1 1 d . . . . .
H19A H 1.0679 0.1688 0.2742 0.057 Uiso 1 1 calc R U . . .
H19B H 0.9529 0.0918 0.3114 0.057 Uiso 1 1 calc R U . . .
H19C H 0.8795 0.2722 0.3011 0.057 Uiso 1 1 calc R U . . .
C21 C 0.43141(19) 0.21900(18) 0.43318(8) 0.0283(3) Uani 1 1 d . . . . .
C22 C 0.2775(2) 0.22277(19) 0.44693(8) 0.0317(3) Uani 1 1 d . . . . .
C23 C 0.1748(2) 0.2927(2) 0.50789(9) 0.0371(4) Uani 1 1 d . . . . .
H23 H 0.0683 0.2992 0.5177 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2239(2) 0.3532(2) 0.55470(9) 0.0375(4) Uani 1 1 d . . . . .
C25 C 0.3810(2) 0.33942(19) 0.54096(9) 0.0358(4) Uani 1 1 d . . . . .
H25 H 0.4166 0.3773 0.5736 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4881(2) 0.27173(19) 0.48068(8) 0.0320(3) Uani 1 1 d . . . . .
C27 C 0.2235(2) 0.1534(2) 0.39858(10) 0.0430(4) Uani 1 1 d . . . . .
H27A H 0.2484 0.1855 0.3484 0.052 Uiso 1 1 calc R U . . .
H27B H 0.1059 0.1866 0.4106 0.052 Uiso 1 1 calc R U . . .
H27C H 0.2812 0.0429 0.4053 0.052 Uiso 1 1 calc R U . . .
C28 C 0.1100(3) 0.4276(3) 0.62022(10) 0.0526(5) Uani 1 1 d . . . . .
H28A H 0.0047 0.4281 0.6209 0.063 Uiso 1 1 calc R U . . .
H28B H 0.0945 0.5319 0.6188 0.063 Uiso 1 1 calc R U . . .
H28C H 0.1569 0.3712 0.6636 0.063 Uiso 1 1 calc R U . . .
C29 C 0.6595(2) 0.2557(2) 0.46838(10) 0.0424(4) Uani 1 1 d . . . . .
H29A H 0.7368 0.1513 0.4576 0.051 Uiso 1 1 calc R U . . .
H29B H 0.6825 0.2804 0.5117 0.051 Uiso 1 1 calc R U . . .
H29C H 0.6705 0.3248 0.4278 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga N3 1.9226(13) . ?
Ga Cl 2.066(3) . ?
Ga C1 2.0743(15) . ?
Ga H1GA 1.503(18) . ?
Ga H2GA 1.512(19) . ?
Si1 N3 1.7216(13) . ?
Si1 C4 1.865(2) . ?
Si1 C6 1.874(2) . ?
Si1 C5 1.879(2) . ?
Si2 N3 1.7133(13) . ?
Si2 C9 1.8741(19) . ?
Si2 C7 1.8745(19) . ?
Si2 C8 1.8788(19) . ?
N1 C1 1.3559(19) . ?
N1 C2 1.380(2) . ?
N1 C11 1.4522(19) . ?
N2 C1 1.3609(19) . ?
N2 C3 1.377(2) . ?
N2 C21 1.4467(19) . ?
C2 C3 1.342(2) . ?
C11 C12 1.390(2) . ?
C11 C16 1.395(2) . ?
C12 C13 1.400(2) . ?
C12 C17 1.504(2) . ?
C13 C14 1.385(3) . ?
C14 C15 1.384(3) . ?
C14 C18 1.511(2) . ?
C15 C16 1.395(2) . ?
C16 C19 1.505(2) . ?
C21 C22 1.396(2) . ?
C21 C26 1.397(2) . ?
C22 C23 1.395(2) . ?
C22 C27 1.505(2) . ?
C23 C24 1.391(3) . ?
C24 C25 1.387(3) . ?
C24 C28 1.507(2) . ?
C25 C26 1.391(2) . ?
C26 C29 1.510(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ga Cl 109.62(8) . . ?
N3 Ga C1 112.30(6) . . ?
Cl Ga C1 114.84(9) . . ?
N3 Ga H1GA 108.9(9) . . ?
Cl Ga H1GA 107.1(9) . . ?
C1 Ga H1GA 103.6(9) . . ?
N3 Ga H2GA 108.7(10) . . ?
C1 Ga H2GA 105.9(10) . . ?
H1GA Ga H2GA 117.3(13) . . ?
N3 Si1 C4 111.93(9) . . ?
N3 Si1 C6 113.32(8) . . ?
C4 Si1 C6 105.64(11) . . ?
N3 Si1 C5 110.31(8) . . ?
C4 Si1 C5 108.89(12) . . ?
C6 Si1 C5 106.46(11) . . ?
N3 Si2 C9 112.94(8) . . ?
N3 Si2 C7 111.21(8) . . ?
C9 Si2 C7 106.47(9) . . ?
N3 Si2 C8 112.12(8) . . ?
C9 Si2 C8 108.55(10) . . ?
C7 Si2 C8 105.09(9) . . ?
C1 N1 C2 111.11(13) . . ?
C1 N1 C11 126.23(13) . . ?
C2 N1 C11 122.06(13) . . ?
C1 N2 C3 111.20(13) . . ?
C1 N2 C21 125.28(13) . . ?
C3 N2 C21 123.42(13) . . ?
Si2 N3 Si1 123.25(8) . . ?
Si2 N3 Ga 118.07(7) . . ?
Si1 N3 Ga 112.09(7) . . ?
N1 C1 N2 104.01(13) . . ?
N1 C1 Ga 131.00(11) . . ?
N2 C1 Ga 124.95(11) . . ?
C3 C2 N1 106.91(14) . . ?
C2 C3 N2 106.77(15) . . ?
C12 C11 C16 122.40(14) . . ?
C12 C11 N1 119.69(14) . . ?
C16 C11 N1 117.67(14) . . ?
C11 C12 C13 117.50(15) . . ?
C11 C12 C17 122.22(14) . . ?
C13 C12 C17 120.23(15) . . ?
C14 C13 C12 121.87(16) . . ?
C15 C14 C13 118.60(15) . . ?
C15 C14 C18 120.52(18) . . ?
C13 C14 C18 120.87(18) . . ?
C14 C15 C16 121.95(16) . . ?
C11 C16 C15 117.58(16) . . ?
C11 C16 C19 122.06(15) . . ?
C15 C16 C19 120.34(16) . . ?
C22 C21 C26 122.32(14) . . ?
C22 C21 N2 118.92(14) . . ?
C26 C21 N2 118.75(14) . . ?
C23 C22 C21 117.42(15) . . ?
C23 C22 C27 120.80(15) . . ?
C21 C22 C27 121.78(15) . . ?
C24 C23 C22 121.88(16) . . ?
C25 C24 C23 118.64(15) . . ?
C25 C24 C28 120.80(17) . . ?
C23 C24 C28 120.54(18) . . ?
C24 C25 C26 121.82(16) . . ?
C25 C26 C21 117.72(15) . . ?
C25 C26 C29 120.32(15) . . ?
C21 C26 C29 121.96(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 Si2 N3 Si1 69.43(12) . . . . ?
C7 Si2 N3 Si1 -170.93(9) . . . . ?
C8 Si2 N3 Si1 -53.59(12) . . . . ?
C9 Si2 N3 Ga -141.33(9) . . . . ?
C7 Si2 N3 Ga -21.69(11) . . . . ?
C8 Si2 N3 Ga 95.65(11) . . . . ?
C4 Si1 N3 Si2 -142.34(12) . . . . ?
C6 Si1 N3 Si2 -22.99(13) . . . . ?
C5 Si1 N3 Si2 96.25(12) . . . . ?
C4 Si1 N3 Ga 66.81(12) . . . . ?
C6 Si1 N3 Ga -173.84(9) . . . . ?
C5 Si1 N3 Ga -54.60(11) . . . . ?
C2 N1 C1 N2 0.60(17) . . . . ?
C11 N1 C1 N2 -170.58(14) . . . . ?
C2 N1 C1 Ga 178.30(12) . . . . ?
C11 N1 C1 Ga 7.1(2) . . . . ?
C3 N2 C1 N1 -0.47(17) . . . . ?
C21 N2 C1 N1 176.04(13) . . . . ?
C3 N2 C1 Ga -178.36(11) . . . . ?
C21 N2 C1 Ga -1.8(2) . . . . ?
C1 N1 C2 C3 -0.5(2) . . . . ?
C11 N1 C2 C3 171.09(15) . . . . ?
N1 C2 C3 N2 0.2(2) . . . . ?
C1 N2 C3 C2 0.2(2) . . . . ?
C21 N2 C3 C2 -176.41(15) . . . . ?
C1 N1 C11 C12 -110.05(18) . . . . ?
C2 N1 C11 C12 79.7(2) . . . . ?
C1 N1 C11 C16 75.4(2) . . . . ?
C2 N1 C11 C16 -94.86(19) . . . . ?
C16 C11 C12 C13 -3.4(2) . . . . ?
N1 C11 C12 C13 -177.69(14) . . . . ?
C16 C11 C12 C17 174.12(16) . . . . ?
N1 C11 C12 C17 -0.1(2) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C17 C12 C13 C14 -176.39(17) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C12 C13 C14 C18 -178.63(18) . . . . ?
C13 C14 C15 C16 -1.7(3) . . . . ?
C18 C14 C15 C16 178.22(19) . . . . ?
C12 C11 C16 C15 3.0(3) . . . . ?
N1 C11 C16 C15 177.42(15) . . . . ?
C12 C11 C16 C19 -175.36(17) . . . . ?
N1 C11 C16 C19 -1.0(2) . . . . ?
C14 C15 C16 C11 -0.4(3) . . . . ?
C14 C15 C16 C19 178.03(18) . . . . ?
C1 N2 C21 C22 108.52(18) . . . . ?
C3 N2 C21 C22 -75.4(2) . . . . ?
C1 N2 C21 C26 -72.9(2) . . . . ?
C3 N2 C21 C26 103.19(19) . . . . ?
C26 C21 C22 C23 4.9(2) . . . . ?
N2 C21 C22 C23 -176.54(15) . . . . ?
C26 C21 C22 C27 -174.59(16) . . . . ?
N2 C21 C22 C27 3.9(2) . . . . ?
C21 C22 C23 C24 -1.7(3) . . . . ?
C27 C22 C23 C24 177.83(17) . . . . ?
C22 C23 C24 C25 -1.8(3) . . . . ?
C22 C23 C24 C28 -179.81(17) . . . . ?
C23 C24 C25 C26 2.2(3) . . . . ?
C28 C24 C25 C26 -179.74(17) . . . . ?
C24 C25 C26 C21 0.8(2) . . . . ?
C24 C25 C26 C29 -178.64(16) . . . . ?
C22 C21 C26 C25 -4.5(2) . . . . ?
N2 C21 C26 C25 176.95(14) . . . . ?
C22 C21 C26 C29 174.93(16) . . . . ?
N2 C21 C26 C29 -3.6(2) . . . . ?

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.044

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_riv1651_IMesGaH_OTf2_cmpd_2
_database_code_depnum_ccdc_archive 'CCDC 1519737'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H25 F6 Ga N2 O6 S2'
_chemical_formula_weight         673.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2187(10)
_cell_length_b                   15.2841(13)
_cell_length_c                   15.7675(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.522(4)
_cell_angle_gamma                90
_cell_volume                     2874.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9649
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      72.57

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    3.391
_shelx_estimated_absorpt_T_min   0.488
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5732
_exptl_absorpt_correction_T_max  0.8317
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19732
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.706
_diffrn_reflns_theta_max         72.669
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             5488
_reflns_number_gt                5048
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+1.8037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5488
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga 0.59124(2) 0.57266(2) 0.31722(2) 0.03163(9) Uani 1 1 d . . . . .
H1 H 0.505(2) 0.5066(18) 0.2997(17) 0.045(7) Uiso 1 1 d . . . . .
S1 S 0.69012(5) 0.51510(3) 0.50161(3) 0.03717(13) Uani 1 1 d . . . . .
S2 S 0.72249(5) 0.47889(4) 0.19779(4) 0.04342(15) Uani 1 1 d . . . . .
F1 F 0.88448(14) 0.45689(11) 0.58110(11) 0.0599(4) Uani 1 1 d . . . . .
F2 F 0.88257(15) 0.51581(18) 0.45731(12) 0.0880(7) Uani 1 1 d . . . . .
F3 F 0.87745(19) 0.59563(13) 0.56704(15) 0.0922(7) Uani 1 1 d . . . . .
F4 F 0.8568(2) 0.35093(16) 0.19189(17) 0.1067(8) Uani 1 1 d . . . . .
F5 F 0.92476(16) 0.44868(19) 0.28502(16) 0.0992(8) Uani 1 1 d . . . . .
F6 F 0.7999(2) 0.36008(14) 0.31128(15) 0.0950(7) Uani 1 1 d . . . . .
O1 O 0.66255(14) 0.58749(10) 0.43616(9) 0.0396(3) Uani 1 1 d . . . . .
O2 O 0.6561(2) 0.53463(16) 0.57963(12) 0.0727(7) Uani 1 1 d . . . . .
O3 O 0.66557(17) 0.43139(11) 0.46344(12) 0.0523(4) Uani 1 1 d . . . . .
O4 O 0.71847(14) 0.53917(11) 0.27160(10) 0.0423(4) Uani 1 1 d . . . . .
O5 O 0.62504(17) 0.42559(14) 0.17373(13) 0.0606(5) Uani 1 1 d . . . . .
O6 O 0.7649(3) 0.52072(15) 0.13111(14) 0.0827(8) Uani 1 1 d . . . . .
N1 N 0.47538(15) 0.71934(11) 0.21571(11) 0.0326(4) Uani 1 1 d . . . . .
N2 N 0.64129(15) 0.76185(11) 0.27769(11) 0.0329(4) Uani 1 1 d . . . . .
C1 C 0.56959(17) 0.69389(13) 0.27139(12) 0.0302(4) Uani 1 1 d . . . . .
C2 C 0.4883(2) 0.80284(15) 0.18620(16) 0.0432(5) Uani 1 1 d . . . . .
H2 H 0.4341 0.8353 0.1461 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5918(2) 0.82955(15) 0.22488(16) 0.0433(5) Uani 1 1 d . . . . .
H3 H 0.6247 0.8845 0.2174 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8428(2) 0.52170(17) 0.52808(16) 0.0482(6) Uani 1 1 d . . . . .
C5 C 0.8333(3) 0.4055(2) 0.2502(2) 0.0636(8) Uani 1 1 d . . . . .
C11 C 0.37681(17) 0.66408(13) 0.19292(13) 0.0330(4) Uani 1 1 d . . . . .
C12 C 0.31009(19) 0.65329(14) 0.25369(14) 0.0369(5) Uani 1 1 d . . . . .
C13 C 0.2177(2) 0.59830(16) 0.23055(17) 0.0444(5) Uani 1 1 d . . . . .
H13 H 0.1701 0.5904 0.2702 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1926(2) 0.55470(16) 0.15191(18) 0.0461(5) Uani 1 1 d . . . . .
C15 C 0.2627(2) 0.56629(17) 0.09400(17) 0.0465(6) Uani 1 1 d . . . . .
H15 H 0.2466 0.5359 0.0401 0.056 Uiso 1 1 calc R U . . .
C16 C 0.35586(19) 0.62136(16) 0.11301(14) 0.0406(5) Uani 1 1 d . . . . .
C17 C 0.3379(2) 0.69607(17) 0.34197(15) 0.0480(6) Uani 1 1 d . . . . .
H17A H 0.3650 0.7557 0.3364 0.058 Uiso 1 1 calc R U . . .
H17B H 0.3962 0.6622 0.3807 0.058 Uiso 1 1 calc R U . . .
H17C H 0.2705 0.6982 0.3662 0.058 Uiso 1 1 calc R U . . .
C18 C 0.0907(3) 0.4966(2) 0.1294(2) 0.0683(8) Uani 1 1 d . . . . .
H18A H 0.0234 0.5309 0.1310 0.082 Uiso 1 1 calc R U . . .
H18B H 0.0978 0.4487 0.1716 0.082 Uiso 1 1 calc R U . . .
H18C H 0.0847 0.4724 0.0710 0.082 Uiso 1 1 calc R U . . .
C19 C 0.4313(3) 0.6323(2) 0.05012(17) 0.0615(8) Uani 1 1 d . . . . .
H19A H 0.5087 0.6187 0.0793 0.074 Uiso 1 1 calc R U . . .
H19B H 0.4272 0.6929 0.0292 0.074 Uiso 1 1 calc R U . . .
H19C H 0.4073 0.5926 0.0008 0.074 Uiso 1 1 calc R U . . .
C21 C 0.75152(18) 0.76413(13) 0.33465(13) 0.0318(4) Uani 1 1 d . . . . .
C22 C 0.7593(2) 0.78788(14) 0.42122(14) 0.0380(5) Uani 1 1 d . . . . .
C23 C 0.8651(2) 0.78591(16) 0.47541(14) 0.0455(6) Uani 1 1 d . . . . .
H23 H 0.8729 0.8026 0.5345 0.055 Uiso 1 1 calc R U . . .
C24 C 0.9598(2) 0.76052(15) 0.44675(16) 0.0435(5) Uani 1 1 d . . . . .
C25 C 0.94775(19) 0.73975(15) 0.35962(15) 0.0407(5) Uani 1 1 d . . . . .
H25 H 1.0122 0.7233 0.3389 0.049 Uiso 1 1 calc R U . . .
C26 C 0.84478(19) 0.74217(14) 0.30183(13) 0.0356(4) Uani 1 1 d . . . . .
C27 C 0.6579(2) 0.8138(2) 0.45516(18) 0.0551(7) Uani 1 1 d . . . . .
H27A H 0.6083 0.8501 0.4119 0.066 Uiso 1 1 calc R U . . .
H27B H 0.6817 0.8470 0.5092 0.066 Uiso 1 1 calc R U . . .
H27C H 0.6176 0.7611 0.4665 0.066 Uiso 1 1 calc R U . . .
C28 C 1.0733(3) 0.7560(2) 0.5075(2) 0.0662(8) Uani 1 1 d . . . . .
H28A H 1.0677 0.7775 0.5650 0.079 Uiso 1 1 calc R U . . .
H28B H 1.1265 0.7923 0.4848 0.079 Uiso 1 1 calc R U . . .
H28C H 1.0996 0.6952 0.5123 0.079 Uiso 1 1 calc R U . . .
C29 C 0.8362(2) 0.72387(19) 0.20658(15) 0.0506(6) Uani 1 1 d . . . . .
H29A H 0.9057 0.6964 0.1985 0.061 Uiso 1 1 calc R U . . .
H29B H 0.8244 0.7789 0.1740 0.061 Uiso 1 1 calc R U . . .
H29C H 0.7730 0.6844 0.1853 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga O1 1.9023(15) . ?
Ga O4 1.9186(16) . ?
Ga C1 1.9855(19) . ?
S1 O2 1.4135(18) . ?
S1 O3 1.4180(18) . ?
S1 O1 1.5007(15) . ?
S1 C4 1.824(3) . ?
S2 O6 1.421(2) . ?
S2 O5 1.425(2) . ?
S2 O4 1.4935(15) . ?
S2 C5 1.814(3) . ?
F1 C4 1.325(3) . ?
F2 C4 1.313(3) . ?
F3 C4 1.312(3) . ?
F4 C5 1.318(3) . ?
F5 C5 1.312(4) . ?
F6 C5 1.321(4) . ?
N1 C1 1.345(3) . ?
N1 C2 1.379(3) . ?
N1 C11 1.451(3) . ?
N2 C1 1.349(3) . ?
N2 C3 1.383(3) . ?
N2 C21 1.448(3) . ?
C2 C3 1.343(4) . ?
C11 C16 1.393(3) . ?
C11 C12 1.396(3) . ?
C12 C13 1.391(3) . ?
C12 C17 1.508(3) . ?
C13 C14 1.382(4) . ?
C14 C15 1.391(4) . ?
C14 C18 1.509(4) . ?
C15 C16 1.395(3) . ?
C16 C19 1.503(3) . ?
C21 C26 1.391(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.387(3) . ?
C22 C27 1.505(3) . ?
C23 C24 1.386(4) . ?
C24 C25 1.386(3) . ?
C24 C28 1.507(4) . ?
C25 C26 1.385(3) . ?
C26 C29 1.509(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ga O4 99.57(7) . . ?
O1 Ga C1 104.12(7) . . ?
O4 Ga C1 99.64(8) . . ?
O2 S1 O3 119.00(14) . . ?
O2 S1 O1 112.22(11) . . ?
O3 S1 O1 112.22(10) . . ?
O2 S1 C4 105.58(14) . . ?
O3 S1 C4 105.00(12) . . ?
O1 S1 C4 100.51(11) . . ?
O6 S2 O5 118.55(15) . . ?
O6 S2 O4 112.20(12) . . ?
O5 S2 O4 113.17(11) . . ?
O6 S2 C5 105.05(17) . . ?
O5 S2 C5 105.42(15) . . ?
O4 S2 C5 100.03(12) . . ?
S1 O1 Ga 125.21(10) . . ?
S2 O4 Ga 128.53(11) . . ?
C1 N1 C2 110.11(18) . . ?
C1 N1 C11 122.70(16) . . ?
C2 N1 C11 127.19(18) . . ?
C1 N2 C3 109.84(18) . . ?
C1 N2 C21 124.49(17) . . ?
C3 N2 C21 125.61(18) . . ?
N1 C1 N2 106.01(17) . . ?
N1 C1 Ga 122.35(15) . . ?
N2 C1 Ga 131.21(16) . . ?
C3 C2 N1 107.05(19) . . ?
C2 C3 N2 107.0(2) . . ?
F3 C4 F2 108.4(2) . . ?
F3 C4 F1 107.9(2) . . ?
F2 C4 F1 108.8(2) . . ?
F3 C4 S1 111.4(2) . . ?
F2 C4 S1 110.51(18) . . ?
F1 C4 S1 109.72(18) . . ?
F5 C5 F4 108.4(3) . . ?
F5 C5 F6 109.2(3) . . ?
F4 C5 F6 108.9(3) . . ?
F5 C5 S2 111.3(2) . . ?
F4 C5 S2 109.1(2) . . ?
F6 C5 S2 109.8(2) . . ?
C16 C11 C12 123.1(2) . . ?
C16 C11 N1 118.48(18) . . ?
C12 C11 N1 118.41(19) . . ?
C13 C12 C11 116.9(2) . . ?
C13 C12 C17 120.8(2) . . ?
C11 C12 C17 122.3(2) . . ?
C14 C13 C12 122.4(2) . . ?
C13 C14 C15 118.6(2) . . ?
C13 C14 C18 120.4(2) . . ?
C15 C14 C18 121.0(3) . . ?
C14 C15 C16 121.7(2) . . ?
C11 C16 C15 117.3(2) . . ?
C11 C16 C19 121.7(2) . . ?
C15 C16 C19 121.0(2) . . ?
C26 C21 C22 122.6(2) . . ?
C26 C21 N2 119.35(17) . . ?
C22 C21 N2 118.02(19) . . ?
C23 C22 C21 117.0(2) . . ?
C23 C22 C27 121.0(2) . . ?
C21 C22 C27 122.0(2) . . ?
C24 C23 C22 122.5(2) . . ?
C23 C24 C25 118.1(2) . . ?
C23 C24 C28 121.6(2) . . ?
C25 C24 C28 120.3(2) . . ?
C26 C25 C24 122.1(2) . . ?
C25 C26 C21 117.54(19) . . ?
C25 C26 C29 120.5(2) . . ?
C21 C26 C29 122.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 O1 Ga -132.07(15) . . . . ?
O3 S1 O1 Ga 5.04(17) . . . . ?
C4 S1 O1 Ga 116.15(14) . . . . ?
O6 S2 O4 Ga 121.35(17) . . . . ?
O5 S2 O4 Ga -16.05(18) . . . . ?
C5 S2 O4 Ga -127.73(16) . . . . ?
C2 N1 C1 N2 0.7(2) . . . . ?
C11 N1 C1 N2 -178.95(17) . . . . ?
C2 N1 C1 Ga -172.49(15) . . . . ?
C11 N1 C1 Ga 7.8(3) . . . . ?
C3 N2 C1 N1 -0.7(2) . . . . ?
C21 N2 C1 N1 176.70(17) . . . . ?
C3 N2 C1 Ga 171.71(16) . . . . ?
C21 N2 C1 Ga -10.9(3) . . . . ?
C1 N1 C2 C3 -0.5(3) . . . . ?
C11 N1 C2 C3 179.1(2) . . . . ?
N1 C2 C3 N2 0.1(3) . . . . ?
C1 N2 C3 C2 0.4(3) . . . . ?
C21 N2 C3 C2 -176.97(19) . . . . ?
O2 S1 C4 F3 -51.2(2) . . . . ?
O3 S1 C4 F3 -177.80(19) . . . . ?
O1 S1 C4 F3 65.6(2) . . . . ?
O2 S1 C4 F2 -171.8(2) . . . . ?
O3 S1 C4 F2 61.6(2) . . . . ?
O1 S1 C4 F2 -55.0(2) . . . . ?
O2 S1 C4 F1 68.2(2) . . . . ?
O3 S1 C4 F1 -58.3(2) . . . . ?
O1 S1 C4 F1 -174.96(17) . . . . ?
O6 S2 C5 F5 61.8(3) . . . . ?
O5 S2 C5 F5 -172.2(2) . . . . ?
O4 S2 C5 F5 -54.6(2) . . . . ?
O6 S2 C5 F4 -57.8(3) . . . . ?
O5 S2 C5 F4 68.2(3) . . . . ?
O4 S2 C5 F4 -174.2(2) . . . . ?
O6 S2 C5 F6 -177.2(2) . . . . ?
O5 S2 C5 F6 -51.2(3) . . . . ?
O4 S2 C5 F6 66.4(2) . . . . ?
C1 N1 C11 C16 -102.6(2) . . . . ?
C2 N1 C11 C16 77.8(3) . . . . ?
C1 N1 C11 C12 74.8(3) . . . . ?
C2 N1 C11 C12 -104.9(2) . . . . ?
C16 C11 C12 C13 -1.4(3) . . . . ?
N1 C11 C12 C13 -178.57(18) . . . . ?
C16 C11 C12 C17 176.4(2) . . . . ?
N1 C11 C12 C17 -0.8(3) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C17 C12 C13 C14 -176.9(2) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C12 C13 C14 C18 -179.3(2) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C18 C14 C15 C16 178.5(3) . . . . ?
C12 C11 C16 C15 0.7(3) . . . . ?
N1 C11 C16 C15 177.86(19) . . . . ?
C12 C11 C16 C19 -178.1(2) . . . . ?
N1 C11 C16 C19 -1.0(3) . . . . ?
C14 C15 C16 C11 0.5(4) . . . . ?
C14 C15 C16 C19 179.3(2) . . . . ?
C1 N2 C21 C26 96.5(2) . . . . ?
C3 N2 C21 C26 -86.6(3) . . . . ?
C1 N2 C21 C22 -83.0(2) . . . . ?
C3 N2 C21 C22 93.9(2) . . . . ?
C26 C21 C22 C23 -2.2(3) . . . . ?
N2 C21 C22 C23 177.26(19) . . . . ?
C26 C21 C22 C27 178.3(2) . . . . ?
N2 C21 C22 C27 -2.2(3) . . . . ?
C21 C22 C23 C24 -0.9(3) . . . . ?
C27 C22 C23 C24 178.5(2) . . . . ?
C22 C23 C24 C25 2.6(4) . . . . ?
C22 C23 C24 C28 -177.9(2) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C28 C24 C25 C26 179.3(2) . . . . ?
C24 C25 C26 C21 -1.7(3) . . . . ?
C24 C25 C26 C29 176.7(2) . . . . ?
C22 C21 C26 C25 3.5(3) . . . . ?
N2 C21 C26 C25 -175.97(18) . . . . ?
C22 C21 C26 C29 -174.9(2) . . . . ?
N2 C21 C26 C29 5.7(3) . . . . ?

_refine_diff_density_max         0.355
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.058

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_riv15jg_IPrGaCl2NTMS2_cmpd_4
_database_code_depnum_ccdc_archive 'CCDC 1519739'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_riv15jg_IPrGaCl2NTMS2_cmpd_4 
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: The reported weight/formula includes the contributions of the
poorly resolved diethylether molecule.  Please see _platon_squeeze_details
at the end of this CIF for more information.
;
_vrf_FORMU01_riv15jg_IPrGaCl2NTMS2_cmpd_4 
;
PROBLEM: WARNING: There is a discrepancy between the atom counts in the...
RESPONSE: The reported weight/formula includes the contributions of the
poorly resolved diethylether molecule.  Please see _platon_squeeze_details
at the end of this CIF for more information.
;
_vrf_CELLZ01_riv15jg_IPrGaCl2NTMS2_cmpd_4 
;
PROBLEM: WARNING: Difference between formula and atom_site contents detected.
RESPONSE: The reported weight/formula includes the contributions of the
poorly resolved diethylether molecule.  Please see _platon_squeeze_details
at the end of this CIF for more information.
;
_vrf_PLAT041_riv15jg_IPrGaCl2NTMS2_cmpd_4 
;
PROBLEM: WARNING: Calc. and Reported SumFormula    Strings  Differ
RESPONSE: The reported weight/formula includes the contributions of the
poorly resolved diethylether molecule.  Please see _platon_squeeze_details
at the end of this CIF for more information.
;
_vrf_PLAT051_riv15jg_IPrGaCl2NTMS2_cmpd_4 
;
PROBLEM: WARNING:  Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .   1.66 %
RESPONSE: The reported weight/formula includes the contributions of the
poorly resolved diethylether molecule.  Please see _platon_squeeze_details
at the end of this CIF for more information.
;
_vrf_PLAT068_riv15jg_IPrGaCl2NTMS2_cmpd_4 
;
PROBLEM: WARNING:  Reported F000 Differs from Calcd (or Missing)...    
RESPONSE: The reported weight/formula includes the contributions of the
poorly resolved diethylether molecule.  Please see _platon_squeeze_details
at the end of this CIF for more information.
;

# end Validation Reply Form  

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H71.50 Cl2 Ga N3 O1.75 Si2'
_chemical_formula_weight         819.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2392(2)
_cell_length_b                   36.3301(7)
_cell_length_c                   11.9340(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.5323(6)
_cell_angle_gamma                90
_cell_volume                     4705.51(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9234
_cell_measurement_theta_min      4.75
_cell_measurement_theta_max      73.78

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             1758
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.184
_exptl_absorpt_coefficient_mu    2.576
_shelx_estimated_absorpt_T_min   0.516
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5798
_exptl_absorpt_correction_T_max  0.7298
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33450
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.432
_diffrn_reflns_theta_max         74.108
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9547
_reflns_number_gt                9244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+3.1744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9547
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga 0.16412(2) 0.39453(2) 0.31085(2) 0.02331(6) Uani 1 1 d . . . . .
Cl1 Cl 0.03018(4) 0.43512(2) 0.18376(4) 0.03845(10) Uani 1 1 d . . . . .
Cl2 Cl 0.05590(5) 0.34330(2) 0.27074(5) 0.04263(11) Uani 1 1 d . . . . .
Si1 Si 0.18970(5) 0.38421(2) 0.57916(4) 0.03235(11) Uani 1 1 d . . . . .
Si2 Si 0.26643(5) 0.45646(2) 0.50804(4) 0.03326(11) Uani 1 1 d . . . . .
N1 N 0.38726(11) 0.36425(3) 0.28705(12) 0.0223(2) Uani 1 1 d . . . . .
N2 N 0.27132(12) 0.39579(3) 0.12200(12) 0.0222(3) Uani 1 1 d . . . . .
N3 N 0.23141(12) 0.40981(4) 0.48152(12) 0.0261(3) Uani 1 1 d . . . . .
C1 C 0.28103(13) 0.38401(4) 0.23444(14) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.44370(14) 0.36446(4) 0.20959(15) 0.0267(3) Uani 1 1 d . . . . .
H2 H 0.5193 0.3529 0.2263 0.032 Uiso 1 1 calc R U . . .
C3 C 0.37133(14) 0.38406(4) 0.10689(15) 0.0264(3) Uani 1 1 d . . . . .
H3 H 0.3859 0.3890 0.0367 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2464(2) 0.33586(6) 0.5964(2) 0.0526(5) Uani 1 1 d . . . . .
H4A H 0.2252 0.3226 0.6553 0.063 Uiso 1 1 calc R U . . .
H4B H 0.3361 0.3359 0.6292 0.063 Uiso 1 1 calc R U . . .
H4C H 0.2077 0.3236 0.5139 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2581(2) 0.40278(7) 0.74458(18) 0.0492(5) Uani 1 1 d . . . . .
H5A H 0.2304 0.3878 0.7950 0.059 Uiso 1 1 calc R U . . .
H5B H 0.2314 0.4283 0.7426 0.059 Uiso 1 1 calc R U . . .
H5C H 0.3482 0.4019 0.7825 0.059 Uiso 1 1 calc R U . . .
C6 C 0.01950(19) 0.38477(7) 0.5227(2) 0.0492(5) Uani 1 1 d . . . . .
H6A H -0.0003 0.3695 0.5785 0.059 Uiso 1 1 calc R U . . .
H6B H -0.0227 0.3750 0.4365 0.059 Uiso 1 1 calc R U . . .
H6C H -0.0077 0.4101 0.5236 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3281(2) 0.47292(6) 0.4000(2) 0.0474(5) Uani 1 1 d . . . . .
H7A H 0.3479 0.4992 0.4146 0.057 Uiso 1 1 calc R U . . .
H7B H 0.2661 0.4691 0.3120 0.057 Uiso 1 1 calc R U . . .
H7C H 0.4029 0.4591 0.4166 0.057 Uiso 1 1 calc R U . . .
C8 C 0.1293(2) 0.48461(6) 0.4824(2) 0.0551(6) Uani 1 1 d . . . . .
H8A H 0.1528 0.5106 0.4976 0.066 Uiso 1 1 calc R U . . .
H8B H 0.0983 0.4765 0.5408 0.066 Uiso 1 1 calc R U . . .
H8C H 0.0647 0.4815 0.3952 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3868(2) 0.46953(7) 0.6712(2) 0.0572(6) Uani 1 1 d . . . . .
H9A H 0.4326 0.4910 0.6660 0.069 Uiso 1 1 calc R U . . .
H9B H 0.4437 0.4489 0.7090 0.069 Uiso 1 1 calc R U . . .
H9C H 0.3468 0.4755 0.7236 0.069 Uiso 1 1 calc R U . . .
C11 C 0.43573(14) 0.34150(4) 0.40036(15) 0.0260(3) Uani 1 1 d . . . . .
C12 C 0.53075(16) 0.35564(5) 0.51187(17) 0.0345(4) Uani 1 1 d . . . . .
C13 C 0.58246(18) 0.33190(6) 0.61551(18) 0.0450(5) Uani 1 1 d . . . . .
H13 H 0.6460 0.3407 0.6934 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5433(2) 0.29618(7) 0.6070(2) 0.0515(5) Uani 1 1 d . . . . .
H14 H 0.5805 0.2805 0.6786 0.062 Uiso 1 1 calc R U . . .
C15 C 0.4507(2) 0.28286(6) 0.4957(2) 0.0464(5) Uani 1 1 d . . . . .
H15 H 0.4246 0.2581 0.4917 0.056 Uiso 1 1 calc R U . . .
C16 C 0.39428(17) 0.30508(5) 0.38858(17) 0.0331(4) Uani 1 1 d . . . . .
C17 C 0.5807(2) 0.39395(6) 0.5203(2) 0.0569(6) Uani 1 1 d . . . . .
H17 H 0.5158 0.4091 0.4518 0.068 Uiso 1 1 calc R U . . .
C18 C 0.6119(3) 0.41217(8) 0.6462(3) 0.0708(8) Uani 1 1 d . . . . .
H18A H 0.6440 0.4370 0.6477 0.085 Uiso 1 1 calc R U . . .
H18B H 0.5374 0.4138 0.6572 0.085 Uiso 1 1 calc R U . . .
H18C H 0.6743 0.3975 0.7150 0.085 Uiso 1 1 calc R U . . .
C19 C 0.6939(3) 0.39341(11) 0.4985(3) 0.0981(13) Uani 1 1 d . . . . .
H19A H 0.7252 0.4185 0.5042 0.118 Uiso 1 1 calc R U . . .
H19B H 0.7578 0.3780 0.5628 0.118 Uiso 1 1 calc R U . . .
H19C H 0.6715 0.3834 0.4144 0.118 Uiso 1 1 calc R U . . .
C20 C 0.2985(2) 0.28893(5) 0.26449(19) 0.0417(4) Uani 1 1 d . . . . .
H20 H 0.2458 0.3096 0.2118 0.050 Uiso 1 1 calc R U . . .
C21 C 0.2143(2) 0.26078(6) 0.2817(3) 0.0589(6) Uani 1 1 d . . . . .
H21A H 0.1546 0.2513 0.1989 0.071 Uiso 1 1 calc R U . . .
H21B H 0.2640 0.2404 0.3343 0.071 Uiso 1 1 calc R U . . .
H21C H 0.1703 0.2726 0.3228 0.071 Uiso 1 1 calc R U . . .
C22 C 0.3605(3) 0.27109(6) 0.1921(2) 0.0565(6) Uani 1 1 d . . . . .
H22A H 0.2974 0.2608 0.1125 0.068 Uiso 1 1 calc R U . . .
H22B H 0.4084 0.2897 0.1743 0.068 Uiso 1 1 calc R U . . .
H22C H 0.4154 0.2513 0.2434 0.068 Uiso 1 1 calc R U . . .
C31 C 0.16712(14) 0.41280(4) 0.01536(14) 0.0238(3) Uani 1 1 d . . . . .
C32 C 0.17564(15) 0.44981(4) -0.01198(14) 0.0262(3) Uani 1 1 d . . . . .
C33 C 0.07941(17) 0.46409(5) -0.12210(16) 0.0354(4) Uani 1 1 d . . . . .
H33 H 0.0815 0.4892 -0.1433 0.042 Uiso 1 1 calc R U . . .
C34 C -0.01840(17) 0.44232(6) -0.20033(17) 0.0412(4) Uani 1 1 d . . . . .
H34 H -0.0826 0.4525 -0.2752 0.049 Uiso 1 1 calc R U . . .
C35 C -0.02370(16) 0.40592(6) -0.17071(17) 0.0375(4) Uani 1 1 d . . . . .
H35 H -0.0921 0.3914 -0.2257 0.045 Uiso 1 1 calc R U . . .
C36 C 0.06882(15) 0.38994(5) -0.06206(15) 0.0290(3) Uani 1 1 d . . . . .
C37 C 0.28323(16) 0.47429(4) 0.07066(15) 0.0293(3) Uani 1 1 d . . . . .
H37 H 0.3310 0.4617 0.1538 0.035 Uiso 1 1 calc R U . . .
C38 C 0.2392(2) 0.51146(5) 0.09501(19) 0.0432(4) Uani 1 1 d . . . . .
H38A H 0.3107 0.5266 0.1486 0.052 Uiso 1 1 calc R U . . .
H38B H 0.1904 0.5240 0.0144 0.052 Uiso 1 1 calc R U . . .
H38C H 0.1883 0.5075 0.1377 0.052 Uiso 1 1 calc R U . . .
C39 C 0.3693(2) 0.48011(6) 0.01132(19) 0.0444(5) Uani 1 1 d . . . . .
H39A H 0.4381 0.4960 0.0662 0.053 Uiso 1 1 calc R U . . .
H39B H 0.4014 0.4563 0.0014 0.053 Uiso 1 1 calc R U . . .
H39C H 0.3237 0.4918 -0.0716 0.053 Uiso 1 1 calc R U . . .
C40 C 0.06195(16) 0.34947(5) -0.03521(16) 0.0345(4) Uani 1 1 d . . . . .
H40 H 0.1147 0.3456 0.0575 0.041 Uiso 1 1 calc R U . . .
C41 C -0.0687(2) 0.33719(7) -0.0671(2) 0.0553(6) Uani 1 1 d . . . . .
H41A H -0.0683 0.3109 -0.0481 0.066 Uiso 1 1 calc R U . . .
H41B H -0.0981 0.3514 -0.0164 0.066 Uiso 1 1 calc R U . . .
H41C H -0.1235 0.3414 -0.1570 0.066 Uiso 1 1 calc R U . . .
C42 C 0.1144(2) 0.32556(6) -0.1043(2) 0.0526(5) Uani 1 1 d . . . . .
H42A H 0.1089 0.2996 -0.0855 0.063 Uiso 1 1 calc R U . . .
H42B H 0.0671 0.3297 -0.1956 0.063 Uiso 1 1 calc R U . . .
H42C H 0.2009 0.3321 -0.0762 0.063 Uiso 1 1 calc R U . . .
O1S O 0.61325(15) 0.37395(4) 0.06375(17) 0.0558(4) Uani 1 1 d . . . . .
C1S C 0.7021(3) 0.40192(9) 0.0892(3) 0.0830(9) Uani 1 1 d . . . . .
H1SA H 0.6782 0.4172 0.0128 0.100 Uiso 1 1 calc R U . . .
H1SB H 0.7831 0.3906 0.1114 0.100 Uiso 1 1 calc R U . . .
C2S C 0.7119(3) 0.42528(8) 0.1943(3) 0.0699(7) Uani 1 1 d . . . . .
H2SA H 0.7737 0.4445 0.2108 0.084 Uiso 1 1 calc R U . . .
H2SB H 0.6319 0.4367 0.1718 0.084 Uiso 1 1 calc R U . . .
H2SC H 0.7366 0.4102 0.2702 0.084 Uiso 1 1 calc R U . . .
C3S C 0.6055(3) 0.34967(9) -0.0320(4) 0.0841(10) Uani 1 1 d . . . . .
H3SA H 0.6875 0.3388 -0.0082 0.101 Uiso 1 1 calc R U . . .
H3SB H 0.5791 0.3634 -0.1121 0.101 Uiso 1 1 calc R U . . .
C4S C 0.5154(3) 0.31994(9) -0.0501(3) 0.0845(9) Uani 1 1 d . . . . .
H4SA H 0.5104 0.3032 -0.1166 0.101 Uiso 1 1 calc R U . . .
H4SB H 0.5423 0.3063 0.0291 0.101 Uiso 1 1 calc R U . . .
H4SC H 0.4342 0.3308 -0.0745 0.101 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga N3 1.8932(13) . ?
Ga C1 2.0570(15) . ?
Ga Cl2 2.2047(5) . ?
Ga Cl1 2.2054(4) . ?
Si1 N3 1.7416(14) . ?
Si1 C4 1.865(2) . ?
Si1 C6 1.870(2) . ?
Si1 C5 1.878(2) . ?
Si2 N3 1.7408(15) . ?
Si2 C8 1.866(2) . ?
Si2 C7 1.869(2) . ?
Si2 C9 1.881(2) . ?
N1 C1 1.3585(19) . ?
N1 C2 1.3864(19) . ?
N1 C11 1.4566(19) . ?
N2 C1 1.3604(19) . ?
N2 C3 1.384(2) . ?
N2 C31 1.4585(19) . ?
C2 C3 1.338(2) . ?
C11 C12 1.399(2) . ?
C11 C16 1.401(2) . ?
C12 C13 1.397(3) . ?
C12 C17 1.505(3) . ?
C13 C14 1.370(3) . ?
C14 C15 1.375(3) . ?
C15 C16 1.395(3) . ?
C16 C20 1.519(3) . ?
C17 C18 1.521(4) . ?
C17 C19 1.524(4) . ?
C20 C21 1.532(3) . ?
C20 C22 1.532(3) . ?
C31 C32 1.399(2) . ?
C31 C36 1.401(2) . ?
C32 C33 1.397(2) . ?
C32 C37 1.516(2) . ?
C33 C34 1.377(3) . ?
C34 C35 1.378(3) . ?
C35 C36 1.394(2) . ?
C36 C40 1.515(2) . ?
C37 C38 1.531(2) . ?
C37 C39 1.532(2) . ?
C40 C42 1.529(3) . ?
C40 C41 1.529(3) . ?
O1S C3S 1.412(3) . ?
O1S C1S 1.415(3) . ?
C1S C2S 1.472(4) . ?
C3S C4S 1.486(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ga C1 119.05(6) . . ?
N3 Ga Cl2 113.58(4) . . ?
C1 Ga Cl2 102.60(4) . . ?
N3 Ga Cl1 111.05(4) . . ?
C1 Ga Cl1 105.52(4) . . ?
Cl2 Ga Cl1 103.54(2) . . ?
N3 Si1 C4 111.58(9) . . ?
N3 Si1 C6 112.05(9) . . ?
C4 Si1 C6 110.22(11) . . ?
N3 Si1 C5 112.67(9) . . ?
C4 Si1 C5 105.06(11) . . ?
C6 Si1 C5 104.83(10) . . ?
N3 Si2 C8 112.12(9) . . ?
N3 Si2 C7 109.27(8) . . ?
C8 Si2 C7 109.34(11) . . ?
N3 Si2 C9 116.32(10) . . ?
C8 Si2 C9 104.26(11) . . ?
C7 Si2 C9 105.11(10) . . ?
C1 N1 C2 110.75(12) . . ?
C1 N1 C11 128.39(13) . . ?
C2 N1 C11 120.49(12) . . ?
C1 N2 C3 110.62(12) . . ?
C1 N2 C31 129.52(13) . . ?
C3 N2 C31 119.08(12) . . ?
Si2 N3 Si1 121.46(8) . . ?
Si2 N3 Ga 115.42(7) . . ?
Si1 N3 Ga 116.54(8) . . ?
N1 C1 N2 104.52(12) . . ?
N1 C1 Ga 127.34(11) . . ?
N2 C1 Ga 128.12(11) . . ?
C3 C2 N1 106.91(13) . . ?
C2 C3 N2 107.18(13) . . ?
C12 C11 C16 123.07(15) . . ?
C12 C11 N1 118.53(15) . . ?
C16 C11 N1 118.01(14) . . ?
C13 C12 C11 116.93(18) . . ?
C13 C12 C17 120.56(18) . . ?
C11 C12 C17 122.44(16) . . ?
C14 C13 C12 121.27(19) . . ?
C13 C14 C15 120.59(18) . . ?
C14 C15 C16 121.3(2) . . ?
C15 C16 C11 116.85(18) . . ?
C15 C16 C20 120.13(17) . . ?
C11 C16 C20 122.91(15) . . ?
C12 C17 C18 112.1(2) . . ?
C12 C17 C19 110.5(2) . . ?
C18 C17 C19 110.0(2) . . ?
C16 C20 C21 113.04(18) . . ?
C16 C20 C22 110.66(18) . . ?
C21 C20 C22 109.40(17) . . ?
C32 C31 C36 123.35(14) . . ?
C32 C31 N2 118.77(14) . . ?
C36 C31 N2 117.54(14) . . ?
C33 C32 C31 117.06(15) . . ?
C33 C32 C37 119.68(15) . . ?
C31 C32 C37 123.25(14) . . ?
C34 C33 C32 120.99(17) . . ?
C33 C34 C35 120.43(16) . . ?
C34 C35 C36 121.58(17) . . ?
C35 C36 C31 116.58(16) . . ?
C35 C36 C40 120.00(16) . . ?
C31 C36 C40 123.38(15) . . ?
C32 C37 C38 111.41(15) . . ?
C32 C37 C39 110.89(14) . . ?
C38 C37 C39 110.11(16) . . ?
C36 C40 C42 111.05(16) . . ?
C36 C40 C41 112.61(17) . . ?
C42 C40 C41 110.59(17) . . ?
C3S O1S C1S 112.3(2) . . ?
O1S C1S C2S 110.4(2) . . ?
O1S C3S C4S 109.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 Si2 N3 Si1 -66.62(12) . . . . ?
C7 Si2 N3 Si1 171.99(10) . . . . ?
C9 Si2 N3 Si1 53.24(13) . . . . ?
C8 Si2 N3 Ga 83.93(11) . . . . ?
C7 Si2 N3 Ga -37.46(11) . . . . ?
C9 Si2 N3 Ga -156.22(10) . . . . ?
C4 Si1 N3 Si2 -145.95(11) . . . . ?
C6 Si1 N3 Si2 89.90(12) . . . . ?
C5 Si1 N3 Si2 -28.04(13) . . . . ?
C4 Si1 N3 Ga 63.82(12) . . . . ?
C6 Si1 N3 Ga -60.33(11) . . . . ?
C5 Si1 N3 Ga -178.27(9) . . . . ?
C1 Ga N3 Si2 81.98(9) . . . . ?
Cl2 Ga N3 Si2 -157.04(6) . . . . ?
Cl1 Ga N3 Si2 -40.83(8) . . . . ?
C1 Ga N3 Si1 -125.99(8) . . . . ?
Cl2 Ga N3 Si1 -5.01(9) . . . . ?
Cl1 Ga N3 Si1 111.21(7) . . . . ?
C2 N1 C1 N2 1.25(16) . . . . ?
C11 N1 C1 N2 -171.74(14) . . . . ?
C2 N1 C1 Ga -177.47(11) . . . . ?
C11 N1 C1 Ga 9.5(2) . . . . ?
C3 N2 C1 N1 -1.17(16) . . . . ?
C31 N2 C1 N1 168.46(14) . . . . ?
C3 N2 C1 Ga 177.54(11) . . . . ?
C31 N2 C1 Ga -12.8(2) . . . . ?
N3 Ga C1 N1 45.84(15) . . . . ?
Cl2 Ga C1 N1 -80.54(13) . . . . ?
Cl1 Ga C1 N1 171.34(12) . . . . ?
N3 Ga C1 N2 -132.58(13) . . . . ?
Cl2 Ga C1 N2 101.04(13) . . . . ?
Cl1 Ga C1 N2 -7.08(14) . . . . ?
C1 N1 C2 C3 -0.88(18) . . . . ?
C11 N1 C2 C3 172.75(14) . . . . ?
N1 C2 C3 N2 0.12(18) . . . . ?
C1 N2 C3 C2 0.67(18) . . . . ?
C31 N2 C3 C2 -170.19(14) . . . . ?
C1 N1 C11 C12 -102.26(19) . . . . ?
C2 N1 C11 C12 85.35(19) . . . . ?
C1 N1 C11 C16 84.7(2) . . . . ?
C2 N1 C11 C16 -87.66(18) . . . . ?
C16 C11 C12 C13 -1.8(3) . . . . ?
N1 C11 C12 C13 -174.40(15) . . . . ?
C16 C11 C12 C17 175.32(19) . . . . ?
N1 C11 C12 C17 2.7(3) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C17 C12 C13 C14 -175.8(2) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C14 C15 C16 C20 175.74(19) . . . . ?
C12 C11 C16 C15 1.4(3) . . . . ?
N1 C11 C16 C15 174.04(15) . . . . ?
C12 C11 C16 C20 -174.81(16) . . . . ?
N1 C11 C16 C20 -2.1(2) . . . . ?
C13 C12 C17 C18 -41.0(3) . . . . ?
C11 C12 C17 C18 142.05(19) . . . . ?
C13 C12 C17 C19 82.1(3) . . . . ?
C11 C12 C17 C19 -94.8(2) . . . . ?
C15 C16 C20 C21 38.0(3) . . . . ?
C11 C16 C20 C21 -145.90(18) . . . . ?
C15 C16 C20 C22 -85.1(2) . . . . ?
C11 C16 C20 C22 91.0(2) . . . . ?
C1 N2 C31 C32 111.19(18) . . . . ?
C3 N2 C31 C32 -79.92(18) . . . . ?
C1 N2 C31 C36 -75.3(2) . . . . ?
C3 N2 C31 C36 93.58(17) . . . . ?
C36 C31 C32 C33 0.6(2) . . . . ?
N2 C31 C32 C33 173.69(14) . . . . ?
C36 C31 C32 C37 -178.84(15) . . . . ?
N2 C31 C32 C37 -5.7(2) . . . . ?
C31 C32 C33 C34 -0.7(3) . . . . ?
C37 C32 C33 C34 178.74(17) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C34 C35 C36 C31 0.1(3) . . . . ?
C34 C35 C36 C40 -177.79(17) . . . . ?
C32 C31 C36 C35 -0.3(2) . . . . ?
N2 C31 C36 C35 -173.48(14) . . . . ?
C32 C31 C36 C40 177.52(15) . . . . ?
N2 C31 C36 C40 4.3(2) . . . . ?
C33 C32 C37 C38 47.4(2) . . . . ?
C31 C32 C37 C38 -133.18(16) . . . . ?
C33 C32 C37 C39 -75.6(2) . . . . ?
C31 C32 C37 C39 103.80(18) . . . . ?
C35 C36 C40 C42 84.2(2) . . . . ?
C31 C36 C40 C42 -93.5(2) . . . . ?
C35 C36 C40 C41 -40.4(2) . . . . ?
C31 C36 C40 C41 141.81(18) . . . . ?
C3S O1S C1S C2S -176.8(3) . . . . ?
C1S O1S C3S C4S 177.2(3) . . . . ?

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.043


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_riv15g1_IMesGaH2N3_cmpd_1
_database_code_depnum_ccdc_archive 'CCDC 1519736'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H26 Ga N5, 0.5(C7 H8)'
_chemical_formula_sum            'C24.50 H30 Ga N5'
_chemical_formula_weight         464.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.7477(5)
_cell_length_b                   8.4344(2)
_cell_length_c                   15.3559(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.0657(17)
_cell_angle_gamma                90
_cell_volume                     2418.68(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5294
_cell_measurement_theta_min      4.74
_cell_measurement_theta_max      68.05

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    1.700
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7737
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15845
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         69.991
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             4451
_reflns_number_gt                3400
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0962P)²+2.9865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4451
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1905
_refine_ls_wR_factor_gt          0.1732
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga 0.17778(3) 0.51595(6) 0.34050(4) 0.0406(2) Uani 1 1 d . . . . .
H1A H 0.157(2) 0.629(6) 0.265(3) 0.049 Uiso 1 1 d . U . . .
H1B H 0.121(3) 0.396(6) 0.362(3) 0.049 Uiso 1 1 d . U . . .
N1 N 0.26013(19) 0.7618(4) 0.4526(2) 0.0357(7) Uani 1 1 d . . . . .
N2 N 0.19643(19) 0.6219(4) 0.5334(2) 0.0355(7) Uani 1 1 d . . . . .
N3 N 0.2633(2) 0.3948(5) 0.3191(3) 0.0552(11) Uani 1 1 d . . . . .
N4 N 0.3003(3) 0.4273(5) 0.2618(3) 0.0556(11) Uani 1 1 d . . . . .
N5 N 0.3395(3) 0.4501(7) 0.2100(4) 0.0768(15) Uani 1 1 d . . . . .
C1 C 0.2130(2) 0.6411(5) 0.4497(3) 0.0343(8) Uani 1 1 d . . . . .
C2 C 0.2736(3) 0.8178(5) 0.5378(3) 0.0422(10) Uani 1 1 d . . . . .
H2 H 0.3052 0.9012 0.5570 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2329(2) 0.7307(5) 0.5875(3) 0.0391(9) Uani 1 1 d . . . . .
H3 H 0.2299 0.7421 0.6486 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2959(2) 0.8228(5) 0.3802(3) 0.0353(9) Uani 1 1 d . . . . .
C12 C 0.3632(2) 0.7616(5) 0.3679(3) 0.0379(9) Uani 1 1 d . . . . .
C13 C 0.3993(3) 0.8278(5) 0.3006(3) 0.0421(10) Uani 1 1 d . . . . .
H13 H 0.4450 0.7875 0.2900 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3700(3) 0.9509(6) 0.2490(3) 0.0441(10) Uani 1 1 d . . . . .
C15 C 0.3024(3) 1.0078(5) 0.2636(3) 0.0418(10) Uani 1 1 d . . . . .
H15 H 0.2822 1.0918 0.2283 0.050 Uiso 1 1 calc R U . . .
C16 C 0.2634(2) 0.9441(5) 0.3293(3) 0.0398(9) Uani 1 1 d . . . . .
C17 C 0.3977(3) 0.6334(6) 0.4254(3) 0.0490(11) Uani 1 1 d . . . . .
H17A H 0.4396 0.5919 0.3991 0.059 Uiso 1 1 calc R U . . .
H17B H 0.3633 0.5475 0.4313 0.059 Uiso 1 1 calc R U . . .
H17C H 0.4126 0.6774 0.4832 0.059 Uiso 1 1 calc R U . . .
C18 C 0.4122(3) 1.0222(7) 0.1792(4) 0.0614(14) Uani 1 1 d . . . . .
H18A H 0.4633 1.0013 0.1934 0.074 Uiso 1 1 calc R U . . .
H18B H 0.4040 1.1369 0.1765 0.074 Uiso 1 1 calc R U . . .
H18C H 0.3966 0.9746 0.1225 0.074 Uiso 1 1 calc R U . . .
C19 C 0.1862(2) 1.0009(4) 0.3405(3) 0.0355(9) Uani 1 1 d . . . . .
H19A H 0.1781 1.1037 0.3116 0.043 Uiso 1 1 calc R U . . .
H19B H 0.1798 1.0115 0.4028 0.043 Uiso 1 1 calc R U . . .
H19C H 0.1519 0.9233 0.3140 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1492(2) 0.5028(5) 0.5637(3) 0.0361(9) Uani 1 1 d . . . . .
C22 C 0.1730(2) 0.3456(5) 0.5700(3) 0.0397(9) Uani 1 1 d . . . . .
C23 C 0.1274(3) 0.2334(5) 0.6033(3) 0.0446(10) Uani 1 1 d . . . . .
H23 H 0.1427 0.1262 0.6091 0.054 Uiso 1 1 calc R U . . .
C24 C 0.0609(3) 0.2745(6) 0.6280(3) 0.0512(12) Uani 1 1 d . . . . .
C25 C 0.0403(3) 0.4328(6) 0.6198(3) 0.0492(11) Uani 1 1 d . . . . .
H25 H -0.0054 0.4622 0.6368 0.059 Uiso 1 1 calc R U . . .
C26 C 0.0831(2) 0.5494(5) 0.5880(3) 0.0401(9) Uani 1 1 d . . . . .
C27 C 0.2438(3) 0.2960(6) 0.5429(3) 0.0495(11) Uani 1 1 d . . . . .
H27A H 0.2792 0.3793 0.5580 0.059 Uiso 1 1 calc R U . . .
H27B H 0.2401 0.2782 0.4796 0.059 Uiso 1 1 calc R U . . .
H27C H 0.2589 0.1977 0.5732 0.059 Uiso 1 1 calc R U . . .
C28 C 0.0128(3) 0.1528(8) 0.6637(4) 0.0723(17) Uani 1 1 d . . . . .
H28A H -0.0298 0.2051 0.6827 0.087 Uiso 1 1 calc R U . . .
H28B H 0.0385 0.0988 0.7135 0.087 Uiso 1 1 calc R U . . .
H28C H -0.0017 0.0751 0.6180 0.087 Uiso 1 1 calc R U . . .
C29 C 0.0579(3) 0.7200(5) 0.5804(3) 0.0484(11) Uani 1 1 d . . . . .
H29A H 0.0060 0.7240 0.5839 0.058 Uiso 1 1 calc R U . . .
H29B H 0.0695 0.7637 0.5243 0.058 Uiso 1 1 calc R U . . .
H29C H 0.0819 0.7824 0.6282 0.058 Uiso 1 1 calc R U . . .
C1S C 0.4805(6) 0.4324(10) -0.0219(7) 0.064(3) Uani 0.5 1 d G . P A -1
C2S C 0.4505(5) 0.4676(12) 0.0555(7) 0.112(12) Uani 0.5 1 d G . P A -1
H2SA H 0.4103 0.4096 0.0714 0.135 Uiso 0.5 1 calc R U P A -1
C3S C 0.4796(6) 0.5877(13) 0.1095(6) 0.067(3) Uani 0.5 1 d G . P A -1
H3SA H 0.4591 0.6118 0.1624 0.080 Uiso 0.5 1 calc R U P A -1
C4S C 0.5385(6) 0.6726(12) 0.0862(8) 0.078(6) Uani 0.5 1 d G . P A -1
H4SA H 0.5584 0.7547 0.1232 0.093 Uiso 0.5 1 calc R U P A -1
C5S C 0.5684(5) 0.6374(12) 0.0089(8) 0.107(8) Uani 0.5 1 d G . P A -1
H5SA H 0.6087 0.6954 -0.0071 0.128 Uiso 0.5 1 calc R U P A -1
C6S C 0.5394(5) 0.5173(11) -0.0452(6) 0.056(4) Uani 0.5 1 d G . P A -1
H6SA H 0.5599 0.4932 -0.0981 0.067 Uiso 0.5 1 calc R U P A -1
C7S C 0.4421(17) 0.304(4) -0.0749(17) 0.150(15) Uani 0.5 1 d . . P A -1
H7SA H 0.4505 0.2022 -0.0454 0.180 Uiso 0.5 1 calc R U P A -1
H7SB H 0.4600 0.3002 -0.1329 0.180 Uiso 0.5 1 calc R U P A -1
H7SC H 0.3906 0.3272 -0.0810 0.180 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga N3 1.953(4) . ?
Ga C1 2.041(4) . ?
Ga H1A 1.52(5) . ?
Ga H1B 1.52(5) . ?
N1 C1 1.346(5) . ?
N1 C2 1.393(5) . ?
N1 C11 1.443(5) . ?
N2 C1 1.358(5) . ?
N2 C3 1.379(5) . ?
N2 C21 1.443(5) . ?
N3 N4 1.199(6) . ?
N4 N5 1.146(6) . ?
C2 C3 1.343(6) . ?
C11 C12 1.393(6) . ?
C11 C16 1.394(6) . ?
C12 C13 1.400(6) . ?
C12 C17 1.504(6) . ?
C13 C14 1.389(6) . ?
C14 C15 1.392(7) . ?
C14 C18 1.512(6) . ?
C15 C16 1.404(6) . ?
C16 C19 1.548(6) . ?
C21 C26 1.384(6) . ?
C21 C22 1.399(6) . ?
C22 C23 1.403(6) . ?
C22 C27 1.486(6) . ?
C23 C24 1.378(7) . ?
C24 C25 1.393(7) . ?
C24 C28 1.501(7) . ?
C25 C26 1.385(6) . ?
C26 C29 1.515(6) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.50(2) . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ga C1 101.41(18) . . ?
N3 Ga H1A 110.6(18) . . ?
C1 Ga H1A 110.1(18) . . ?
N3 Ga H1B 106.7(18) . . ?
C1 Ga H1B 110.3(17) . . ?
H1A Ga H1B 117(3) . . ?
C1 N1 C2 110.6(3) . . ?
C1 N1 C11 126.3(3) . . ?
C2 N1 C11 123.0(3) . . ?
C1 N2 C3 110.3(3) . . ?
C1 N2 C21 125.9(3) . . ?
C3 N2 C21 123.7(3) . . ?
N4 N3 Ga 122.7(4) . . ?
N5 N4 N3 174.6(6) . . ?
N1 C1 N2 105.3(3) . . ?
N1 C1 Ga 125.6(3) . . ?
N2 C1 Ga 129.1(3) . . ?
C3 C2 N1 106.4(4) . . ?
C2 C3 N2 107.4(4) . . ?
C12 C11 C16 123.6(4) . . ?
C12 C11 N1 117.4(4) . . ?
C16 C11 N1 118.9(4) . . ?
C11 C12 C13 117.0(4) . . ?
C11 C12 C17 122.3(4) . . ?
C13 C12 C17 120.6(4) . . ?
C14 C13 C12 121.8(4) . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 C18 119.7(5) . . ?
C15 C14 C18 121.1(4) . . ?
C14 C15 C16 121.5(4) . . ?
C11 C16 C15 117.0(4) . . ?
C11 C16 C19 122.1(4) . . ?
C15 C16 C19 120.8(4) . . ?
C26 C21 C22 122.6(4) . . ?
C26 C21 N2 118.6(4) . . ?
C22 C21 N2 118.7(4) . . ?
C21 C22 C23 117.6(4) . . ?
C21 C22 C27 122.3(4) . . ?
C23 C22 C27 120.0(4) . . ?
C24 C23 C22 121.7(4) . . ?
C23 C24 C25 117.8(4) . . ?
C23 C24 C28 121.0(5) . . ?
C25 C24 C28 121.2(5) . . ?
C26 C25 C24 123.2(5) . . ?
C21 C26 C25 117.0(4) . . ?
C21 C26 C29 122.0(4) . . ?
C25 C26 C29 121.0(4) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 114.1(14) . . ?
C6S C1S C7S 125.9(14) . . ?
C3S C2S C1S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C5S C6S C1S 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ga N3 N4 -104.9(4) . . . . ?
C2 N1 C1 N2 0.4(5) . . . . ?
C11 N1 C1 N2 177.3(4) . . . . ?
C2 N1 C1 Ga -178.6(3) . . . . ?
C11 N1 C1 Ga -1.7(6) . . . . ?
C3 N2 C1 N1 0.3(5) . . . . ?
C21 N2 C1 N1 -178.0(4) . . . . ?
C3 N2 C1 Ga 179.2(3) . . . . ?
C21 N2 C1 Ga 0.9(6) . . . . ?
N3 Ga C1 N1 71.0(4) . . . . ?
N3 Ga C1 N2 -107.8(4) . . . . ?
C1 N1 C2 C3 -0.9(5) . . . . ?
C11 N1 C2 C3 -177.9(4) . . . . ?
N1 C2 C3 N2 1.0(5) . . . . ?
C1 N2 C3 C2 -0.8(5) . . . . ?
C21 N2 C3 C2 177.5(4) . . . . ?
C1 N1 C11 C12 -93.4(5) . . . . ?
C2 N1 C11 C12 83.2(5) . . . . ?
C1 N1 C11 C16 89.7(5) . . . . ?
C2 N1 C11 C16 -93.7(5) . . . . ?
C16 C11 C12 C13 0.2(6) . . . . ?
N1 C11 C12 C13 -176.4(4) . . . . ?
C16 C11 C12 C17 178.4(4) . . . . ?
N1 C11 C12 C17 1.7(6) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
C17 C12 C13 C14 -177.2(4) . . . . ?
C12 C13 C14 C15 -1.2(7) . . . . ?
C12 C13 C14 C18 177.9(4) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C18 C14 C15 C16 -178.9(4) . . . . ?
C12 C11 C16 C15 -1.2(6) . . . . ?
N1 C11 C16 C15 175.5(4) . . . . ?
C12 C11 C16 C19 175.5(4) . . . . ?
N1 C11 C16 C19 -7.9(6) . . . . ?
C14 C15 C16 C11 0.9(6) . . . . ?
C14 C15 C16 C19 -175.7(4) . . . . ?
C1 N2 C21 C26 -108.5(5) . . . . ?
C3 N2 C21 C26 73.4(5) . . . . ?
C1 N2 C21 C22 73.5(6) . . . . ?
C3 N2 C21 C22 -104.6(5) . . . . ?
C26 C21 C22 C23 -0.7(6) . . . . ?
N2 C21 C22 C23 177.2(4) . . . . ?
C26 C21 C22 C27 179.3(4) . . . . ?
N2 C21 C22 C27 -2.8(6) . . . . ?
C21 C22 C23 C24 1.0(7) . . . . ?
C27 C22 C23 C24 -179.1(4) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
C22 C23 C24 C28 -179.9(5) . . . . ?
C23 C24 C25 C26 0.2(8) . . . . ?
C28 C24 C25 C26 179.4(5) . . . . ?
C22 C21 C26 C25 0.2(6) . . . . ?
N2 C21 C26 C25 -177.7(4) . . . . ?
C22 C21 C26 C29 -179.7(4) . . . . ?
N2 C21 C26 C29 2.3(6) . . . . ?
C24 C25 C26 C21 0.1(7) . . . . ?
C24 C25 C26 C29 -180.0(5) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C7S C1S C2S C3S -177.9(18) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C7S C1S C6S C5S 178(2) . . . . ?

_refine_diff_density_max         1.249
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.087

